Mrv0541 09041214222D          

 36 37  0  0  0  0            999 V2000
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    7.8987   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7566   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6145   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9438   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3189   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4401   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3472   -4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9421   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3277   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1856   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0435   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0422   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4711   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2526   -5.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0044   -4.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9000   -6.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM007679

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1

> <INCHI_KEY>
ZAKOWWREFLAJOT-CEFNRUSXSA-N

> <FORMULA>
C31H52O3

> <MOLECULAR_WEIGHT>
472.7428

> <EXACT_MASS>
472.39164553

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
60.482359449109005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetate

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
10.418543556000001

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8567558795249655

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
144.52559999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tocopheryl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ALPHA-TOCOPHEROL ACETATE

> <CAS>
58-95-7

> <SYNONYMS>
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, 6-acetate; 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, 6-acetate, (2R)-; 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate; D-alpha-Tocopheryl acetate; Tocopheryl acetate

$$$$