Mrv0541 05061307402D          

 29 30  0  0  0  0            999 V2000
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   -8.9552    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0974    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898    2.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    5.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5263    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2408    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8118    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3829    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487    5.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    3.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    4.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9552    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0974    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077    2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    4.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    3.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    3.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    4.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22  4  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
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 24 15  1  0  0  0  0
 24 19  1  0  0  0  0
 25 19  2  0  0  0  0
 25 23  1  0  0  0  0
 26 18  1  0  0  0  0
 26 24  2  0  0  0  0
 27  6  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028320

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(O1)C=C(C)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)23(5)18-26(24)29-27/h18-22,28H,7-17H2,1-6H3

> <INCHI_KEY>
PZZKGQBMBVYPGR-UHFFFAOYSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.60659406485928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,7-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
8.75

> <JCHEM_LOGP>
9.480874481333334

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.353224941238235

> <JCHEM_PKA_STRONGEST_BASIC>
-4.855347262485402

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
125.29169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
n-tocopherol

> <JCHEM_VEBER_RULE>
0

> <NAME>
eta-Tocopherol

> <CAS>
91-86-1

$$$$