Mrv1652307301920002D          

 27 29  0  0  0  0            999 V2000
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    1.0846   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -4.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938   -1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -2.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -3.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113   -1.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478   -1.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5767   -1.1901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3230   -2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -2.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -3.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300   -1.9365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8041   -1.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7021   -2.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051   -3.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030   -1.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -4.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186   -1.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -2.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  6  0  0  0
 12  2  1  6  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 20 13  1  1  0  0  0
 21 12  1  0  0  0  0
 21 14  1  1  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  1  0  0  0  0
 25  4  1  0  0  0  0
 25 17  1  0  0  0  0
 26  5  1  0  0  0  0
 26 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011594

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(=CC(OC)=C1O)[C@H]1O[C@H]([C@H](C)[C@@H]1C)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12+,20-,21+/m1/s1

> <INCHI_KEY>
KBIHHHDCLJQNHG-DGWQTREISA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.143672920270184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

> <JCHEM_LOGP>
3.7486284886666654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.006579848624868

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207278120219039

> <JCHEM_PKA_STRONGEST_BASIC>
-4.017532855228644

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
101.41369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,3S,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011594

> <GENERIC_NAME>
Fragransin C1

$$$$