Mrv1652309042000392D          

 29 29  0  0  1  0            999 V2000
    8.8474   -8.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5504   -8.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2715   -8.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0035   -8.4834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7173   -8.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288   -7.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4422   -8.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1415   -8.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734   -8.5051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5800   -8.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734   -7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2975   -8.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9969   -8.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7217   -8.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7217   -7.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4283   -8.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1196   -8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4051   -8.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -8.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -8.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -9.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618  -10.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -9.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -7.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8306   -8.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618  -10.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234   -7.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005053

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(O)C(C)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1

> <INCHI_KEY>
GTWCNYRFOZKWTL-UOFXASEASA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.663

> <EXACT_MASS>
402.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.51365631595088

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-6-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]benzene-1,4-diol

> <ALOGPS_LOGP>
8.58

> <JCHEM_LOGP>
9.803984830333334

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.65116621485688

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.784985090645376

> <JCHEM_PKA_STRONGEST_BASIC>
-5.894718314200433

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
128.1616

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-phytylquinol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005053

> <GENERIC_NAME>
2-Methyl-6-phytylhydroquinone

$$$$