Mrv1652309042000272D          

 29 30  0  0  0  0            999 V2000
 9993.807010000.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3794 9997.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6567 9999.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6567 9998.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3706 9998.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0846 9999.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7985 9998.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.5120 9999.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7985 9997.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.2257 9998.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9413 9999.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6548 9998.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.3683 9999.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6548 9997.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0839 9998.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.7974 9999.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.5130 9998.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.2265 9999.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.5130 9997.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8064 9999.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0920 9998.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0919 9997.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8063 9997.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2315 9999.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5170 9998.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5170 9997.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2315 9997.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9459 9997.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9459 9998.8077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  1 20  1  0  0  0  0
 22  2  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 29  3  1  0  0  0  0
 29  4  1  1  0  0  0
 25 20  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042478

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=CC(O)=CC(C)=C2O1

> <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)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1

> <INCHI_KEY>
GZIFEOYASATJEH-VHFRWLAGSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.31471863589409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
9.480874481333334

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.141712947649953

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852217396079623

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
125.29169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delta tocopherol

> <JCHEM_VEBER_RULE>
0

> <NAME>
δ-tocopherol

$$$$