Mrv0541 02241221392D          

 27 29  0  0  1  0            999 V2000
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    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1624   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995   -1.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -2.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -2.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -1.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270   -2.5070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6052   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
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  9 11  1  0  0  0  0
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 13 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023736

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=CC=C1O)[C@H]1OC[C@](O)(CC2=CC(OC)=C(O)C=C2)[C@@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3/t14-,19-,20-/m1/s1

> <INCHI_KEY>
BVHIKUCXNBQDEM-JSNMRZPZSA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.4004

> <EXACT_MASS>
376.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.2290193016116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.4850434310000002

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.34598115809029

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.712118497707058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6753338846636074

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
98.28389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(-)-Olivil

> <CAS>
2955-23-9

$$$$