Mrv0541 05061307402D          

 30 31  0  0  0  0            999 V2000
   -9.6697    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    2.5861    4.9776    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
   -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
    2.0558    4.3456    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
    0.7130    3.8569    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
   -0.3816    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
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 11  1  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  5  1  0  0  0  0
 23 19  1  0  0  0  0
 24  6  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  2  0  0  0  0
 26 19  2  0  0  0  0
 26 25  1  0  0  0  0
 27 23  2  0  0  0  0
 27 24  1  0  0  0  0
 28  7  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028319

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)27(29)23(5)19-26(25)30-28/h19-22,29H,8-18H2,1-7H3

> <INCHI_KEY>
WZVWUSABZGIQJZ-UHFFFAOYSA-N

> <FORMULA>
C28H48O2

> <MOLECULAR_WEIGHT>
416.6795

> <EXACT_MASS>
416.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.69954865001014

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol

> <ALOGPS_LOGP>
8.80

> <JCHEM_LOGP>
9.994295870666667

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.711153952964356

> <JCHEM_PKA_STRONGEST_BASIC>
-4.855326010088584

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
130.33289999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.05e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
z2-Tocopherol

> <CAS>
17976-95-3

$$$$