Mrv1652305221920262D          

 26 28  0  0  0  0            999 V2000
    0.1067    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142    2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187    3.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    2.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749    4.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011    3.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 18 16  1  0  0  0  0
 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24  1  1  0  0  0  0
 24 18  1  0  0  0  0
 25  2  1  0  0  0  0
 25 19  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014417

> <DATABASE_NAME>
foodb

> <SMILES>
COC1CC(CC2COC(=O)C2CC2CCC(O)C(C2)OC)CCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h12-19,21-22H,3-11H2,1-2H3

> <INCHI_KEY>
ARQURIMKGVUGBH-UHFFFAOYSA-N

> <FORMULA>
C20H34O6

> <MOLECULAR_WEIGHT>
370.486

> <EXACT_MASS>
370.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.21588959312236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis[(4-hydroxy-3-methoxycyclohexyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.5127921870000005

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.501890115690603

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.899830124362516

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148343681980533

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
96.42139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-bis[(4-hydroxy-3-methoxycyclohexyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014417

> <GENERIC_NAME>
(-)-Matairesinol

$$$$