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52117-69-8 molecular structure
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(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl acetate

ChemBase ID: 304203
Molecular Formular: C17H14O6
Molecular Mass: 314.28946
Monoisotopic Mass: 314.07903817
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)O[C@@H]([C@H](C2=O)OC(=O)C)c1ccccc1)O)O
Canonical SMILES:
CC(=O)O[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccccc1
InChI:
InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17+/m1/s1
InChIKey:
BJYHZSNSMVEQEH-SJORKVTESA-N

Cite this record

CBID:304203 http://www.chembase.cn/molecule-304203.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-3-yl acetate
IUPAC Traditional name
pinobanksin-3-acetate
Synonyms
Pinobanksin 3-O-acetate
3-O-Acetylpinobanksin
CAS Number
52117-69-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00313
Data Source Data ID Price
BioBioPha
BBP00313 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7543144  H Acceptors
H Donor LogD (pH = 5.5) 2.8622465 
LogD (pH = 7.4) 2.705629  Log P 2.8646402 
Molar Refractivity 79.7986 cm3 Polarizability 31.154612 Å3
Polar Surface Area 93.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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