5282222
  -OEChem-05052407192D

 40 41  0     1  0  0  0  0  0999 V2000
    5.4646   -0.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981    0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    1.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.2979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    0.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350    2.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881    2.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611    2.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081    2.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7881    0.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  9  2  1  1  0  0  0
  2 34  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  1  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAABIAAAAAAAAAAGgAACAAADlSggAICAAAABgCIAihSgAAAAAAgAAAICAAAAEgIFAIAIQACUAAFwAAIoQPA4PQPgAAAAAAAAABCAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methyl-penta-2,4-dienal

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>,4<I>E</I>)-5-[(1<I>S</I>,4<I>S</I>,6<I>R</I>)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal

> <PUBCHEM_IUPAC_NAME>
(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methylpenta-2,4-dienal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,4E)-3-methyl-5-[(1S,4S,6R)-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]penta-2,4-dienal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3-methyl-penta-2,4-dienal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZTALKMXOHWQNIA-TVBSHJCBSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
250.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
250.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC=O)C=CC12C(CC(CC1(O2)C)O)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C/C=O)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
9  2  5
4  11  5
5  10  5

$$$$