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34444-37-6 molecular structure
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(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

ChemBase ID: 154908
Molecular Formular: C20H22O7
Molecular Mass: 374.38448
Monoisotopic Mass: 374.13655304
SMILES and InChIs

SMILES:
COc1cc(ccc1O)C[C@H]1COC(=O)[C@@]1(Cc1ccc(c(c1)OC)O)O
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-XOBRGWDASA-N

Cite this record

CBID:154908 http://www.chembase.cn/molecule-154908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
IUPAC Traditional name
dibenzylbutyrolactone
Synonyms
(-)-Wikstromol
(3S)-4,5-Dihydro-4β-(4-hydroxy-3-methoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)-3β-hydroxyfuran-2(3H)-one
(3S,4S)-3-Hydroxy-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2-one
(3S,4S)-Dihydro-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone
NSC 271296
Pinopalustrin
(-)-Nortrachelogenin
(+/-)-Nortrachelogenin
Nortrachelogenin
CAS Number
34444-37-6
MDL Number
MFCD01725924
PubChem SID
162249046
PubChem CID
394846

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 394846 external link

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 Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Optical Rotation
0 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
50 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H400 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
97.5 expand Show data source
Empirical Formula (Hill Notation)
C20H22O7 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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