30219
  -OEChem-05102420482D

 53 54  0     1  0  0  0  0  0999 V2000
    8.9942   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.9924    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8602   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3602   -1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3602   -0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    0.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3602   -0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8602    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8602    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3602    1.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7526   -1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4428   -1.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    0.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8233   -2.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6702   -2.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972   -1.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4679    0.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7776    0.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0674   -1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644   -1.9899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414   -2.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928   -0.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -0.5465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    0.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353   -1.9997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -1.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702   -0.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.5501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7125    1.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8602    0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4802    0.7397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8602    1.3597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8972    1.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0502    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8233    1.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2 15  1  0  0  0  0
  2 47  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  2  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 18  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30219

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADESAmAAyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqCeCClwBUIuAeA4PwOQAABCAAIAACAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromen-5-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-1-benzopyran-5-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol

> <PUBCHEM_IUPAC_NAME>
2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromen-5-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-amyl-2-methyl-2-(4-methylpent-3-enyl)chromen-5-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
UVOLYTDXHDXWJU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
314.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.224580195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  13  8
10  16  8
15  16  8
3  7  3
6  13  8
6  9  8
9  15  8

$$$$