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37921-38-3 molecular structure
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(2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2H,3H,5H-furo[3,2-g]chromen-5-one

ChemBase ID: 304479
Molecular Formular: C16H18O6
Molecular Mass: 306.31052
Monoisotopic Mass: 306.1103383
SMILES and InChIs

SMILES:
c12c(c(c3c(c1)O[C@@H](C3)C(C)(O)C)OC)c(=O)cc(o2)CO
Canonical SMILES:
COc1c2C[C@H](Oc2cc2c1c(=O)cc(o2)CO)C(O)(C)C
InChI:
InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1
InChIKey:
ATDBDSBKYKMRGZ-ZDUSSCGKSA-N

Cite this record

CBID:304479 http://www.chembase.cn/molecule-304479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2H,3H,5H-furo[3,2-g]chromen-5-one
IUPAC Traditional name
cimifugin
Synonyms
Cimifugin
CAS Number
37921-38-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00674
Data Source Data ID Price
BioBioPha
BBP00674 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.500324  H Acceptors
H Donor LogD (pH = 5.5) 0.616006 
LogD (pH = 7.4) 0.6160057  Log P 0.616006 
Molar Refractivity 79.9064 cm3 Polarizability 30.359901 Å3
Polar Surface Area 85.22 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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