Mrv1652303102016462D          

 23 24  0  0  1  0            999 V2000
   11.5055  -11.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805  -11.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2681  -12.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805  -13.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2681  -13.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805  -14.6324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8555  -14.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805  -15.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3950  -15.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096  -15.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8242  -15.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8242  -16.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5381  -15.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2527  -15.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5381  -14.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2527  -14.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8242  -14.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8242  -13.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096  -14.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3950  -14.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2681  -11.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805  -10.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431  -11.0602    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
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 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
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095950

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/t11?,19-/m1/s1

> <INCHI_KEY>
QWPNLVBAEZJBMI-IMFVZPHKSA-N

> <FORMULA>
C19H28O4

> <MOLECULAR_WEIGHT>
320.4232

> <EXACT_MASS>
320.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96262790886203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.312855164333332

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802178268699103

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.295285814500001

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852614909520738

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
91.16019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095950

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

$$$$