Mrv0541 02241212132D          

 27 30  0  0  0  0            999 V2000
    1.0312    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    0.8276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4512    0.4530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3221   -0.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152    0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3297   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863    0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442   -0.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -1.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2 11  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  1  0  0  0
 12 16  1  0  0  0  0
 13 24  1  6  0  0  0
  5 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023731

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(O[C@H]2OCC3[C@@H]2COC3C2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O7/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)27-12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13?,14-,19?,20+/m0/s1

> <INCHI_KEY>
IABRXERCCIPDNL-IAEFTCJHSA-N

> <FORMULA>
C20H22O7

> <MOLECULAR_WEIGHT>
374.3845

> <EXACT_MASS>
374.136553058

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.69460907430382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3aR,4R)-4-(4-hydroxy-3-methoxyphenoxy)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.568618728333332

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.432847690992746

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.75551043938018

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8276857252946193

> <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

> <JCHEM_REFRACTIVITY>
95.90040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3aR,4R)-4-(4-hydroxy-3-methoxyphenoxy)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-Pinoresinolin

> <CAS>
204253-92-9

$$$$