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(2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-3,4-diol
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ChemBase ID:
303980
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Molecular Formular:
C20H24O8
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Molecular Mass:
392.39976
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Monoisotopic Mass:
392.14711773
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SMILES and InChIs
SMILES:
[C@]1(Cc2ccc(c(c2)OC)O)([C@@]([C@H](OC1)c1ccc(c(c1)OC)O)(CO)O)O
Canonical SMILES:
COc1cc(ccc1O)C[C@@]1(O)CO[C@@H]([C@@]1(O)CO)c1ccc(c(c1)OC)O
InChI:
InChI=1S/C20H24O8/c1-26-16-7-12(3-5-14(16)22)9-19(24)11-28-18(20(19,25)10-21)13-4-6-15(23)17(8-13)27-2/h3-8,18,21-25H,9-11H2,1-2H3/t18-,19-,20+/m1/s1
InChIKey:
ZTWZAVCISGQPJH-AQNXPRMDSA-N
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Cite this record
CBID:303980 http://www.chembase.cn/molecule-303980.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-3,4-diol
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IUPAC Traditional name
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(2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-3,4-diol
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Synonyms
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Vladinol A
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Massoniresinol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.702949
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H Acceptors
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8
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H Donor
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5
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LogD (pH = 5.5)
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0.72466433
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LogD (pH = 7.4)
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0.7225462
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Log P
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0.72469133
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Molar Refractivity
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99.5786 cm3
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Polarizability
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39.047947 Å3
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Polar Surface Area
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128.84 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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Purity
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97.5
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent