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3682-02-8 molecular structure
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(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 305201
Molecular Formular: C21H22O10
Molecular Mass: 434.39338
Monoisotopic Mass: 434.1212969
SMILES and InChIs

SMILES:
c1(cc(c2c(c1[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O[C@@H](CC2=O)c1ccc(cc1)O)O)O
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O
InChI:
InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21-/m0/s1
InChIKey:
VPQWOQSQAVBHEV-VHLXACGYSA-N

Cite this record

CBID:305201 http://www.chembase.cn/molecule-305201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
isohemiphloin
Synonyms
8-Glucopyranosyl-4',5,7-trihydroxyflavanone
Isohemiphloin
CAS Number
3682-02-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01633
Data Source Data ID Price
BioBioPha
BBP01633 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4571376  H Acceptors 10 
H Donor LogD (pH = 5.5) 0.073055856 
LogD (pH = 7.4) -0.19631441  Log P 0.077787146 
Molar Refractivity 104.4081 cm3 Polarizability 40.95585 Å3
Polar Surface Area 177.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Yellow powder expand Show data source
Purity
98.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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