Mrv1652303102016462D          

 25 26  0  0  1  0            999 V2000
   10.9684  -12.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434  -12.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7310  -13.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434  -13.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7310  -14.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434  -15.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3185  -15.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434  -15.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8580  -16.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725  -15.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871  -16.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871  -17.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0009  -15.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7154  -16.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0009  -15.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7154  -14.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871  -14.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871  -13.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725  -15.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8580  -14.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7310  -11.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434  -10.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7310  -10.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1434   -9.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061  -10.1581    0.0000 O   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
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095953

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-13(8-9-18(22)23)7-6-11-21(5)12-10-17-16(4)19(24)14(2)15(3)20(17)25-21/h13,24H,6-12H2,1-5H3,(H,22,23)/t13?,21-/m1/s1

> <INCHI_KEY>
RXYXCDMLSTZSRY-QUXALOBESA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.4764

> <EXACT_MASS>
348.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94641823264538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylheptanoic acid

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
5.946025312333332

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802178432109999

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6508187327496415

> <JCHEM_PKA_STRONGEST_BASIC>
-4.85261490194988

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
100.33629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-4-methylheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095953

> <GENERIC_NAME>
7'-Carboxy-alpha-chromanol

$$$$