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125072-69-7 molecular structure
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(3R,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

ChemBase ID: 306197
Molecular Formular: C20H22O7
Molecular Mass: 374.38448
Monoisotopic Mass: 374.13655304
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C[C@]1([C@H](COC1=O)Cc1ccc(c(c1)OC)O)O)O)OC
Canonical SMILES:
COc1cc(ccc1O)C[C@H]1COC(=O)[C@@]1(O)Cc1ccc(c(c1)OC)O
InChI:
InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20+/m0/s1
InChIKey:
ZITBJWXLODLDRH-VBKZILBWSA-N

Cite this record

CBID:306197 http://www.chembase.cn/molecule-306197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
IUPAC Traditional name
(3R,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Synonyms
Epinortrachelogenin
CAS Number
125072-69-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02971
Data Source Data ID Price
BioBioPha
BBP02971 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.641583  H Acceptors
H Donor LogD (pH = 5.5) 2.4299755 
LogD (pH = 7.4) 2.4275365  Log P 2.4300067 
Molar Refractivity 97.0896 cm3 Polarizability 37.92605 Å3
Polar Surface Area 105.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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