442908
  -OEChem-04262415032D

 58 59  0     1  0  0  0  0  0999 V2000
    5.7320   -3.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -1.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680   -1.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    3.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    3.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.0981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5000   -0.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.2321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8660   -2.5981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1340   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -1.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -1.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -0.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    0.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -0.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -3.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -1.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120   -4.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -4.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520   -4.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4631    0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369    0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369    3.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    4.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    2.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    3.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 22  1  0  0  0  0
 11  2  1  6  0  0  0
  2 42  1  0  0  0  0
  3 13  2  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 25  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  6  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADxSgmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiMgNNzKEMRqAcCIlwBUKuYfK6PyPoAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,6R)-6-allyl-6-[(1S,2R)-2-hydroxy-1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl]-4-methoxy-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,6R)-6-[(1R,2S)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-4-methoxy-6-prop-2-enyl-1-cyclohex-2-enone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,6<I>R</I>)-6-[(1<I>R</I>,2<I>S</I>)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(4R,6R)-6-[(1R,2S)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-4-methoxy-6-prop-2-enylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,6R)-4-methoxy-6-[(1R,2S)-1-oxidanyl-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-6-prop-2-enyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,6R)-6-allyl-6-[(1S,2R)-2-hydroxy-1-methyl-2-(3,4,5-trimethoxyphenyl)ethyl]-4-methoxy-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O6/c1-7-10-22(13-16(25-3)8-9-19(22)23)14(2)20(24)15-11-17(26-4)21(28-6)18(12-15)27-5/h7-9,11-12,14,16,20,24H,1,10,13H2,2-6H3/t14-,16+,20-,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JCRROBQLLRCCAV-SQKDIAQBSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
390.20423867

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O6

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)C2(CC(C=CC2=O)OC)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)O)[C@]2(C[C@H](C=CC2=O)OC)CC=C

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.20423867

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  5
17  19  8
17  20  8
19  24  8
11  2  6
20  23  8
23  25  8
24  25  8
7  10  6
8  14  6

$$$$