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96087-10-4 molecular structure
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(2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-3,4-diol

ChemBase ID: 303980
Molecular Formular: C20H24O8
Molecular Mass: 392.39976
Monoisotopic Mass: 392.14711773
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

Cite this record

CBID:303980 http://www.chembase.cn/molecule-303980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-3,4-diol
IUPAC Traditional name
(2R,3S,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolane-3,4-diol
Synonyms
Vladinol A
Massoniresinol
CAS Number
96087-10-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00034
Data Source Data ID Price
BioBioPha
BBP00034 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.702949  H Acceptors
H Donor LogD (pH = 5.5) 0.72466433 
LogD (pH = 7.4) 0.7225462  Log P 0.72469133 
Molar Refractivity 99.5786 cm3 Polarizability 39.047947 Å3
Polar Surface Area 128.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
97.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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