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103553-98-6 molecular structure
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(2R,3R)-3-(acetyloxy)-5-hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl acetate

ChemBase ID: 304233
Molecular Formular: C19H16O7
Molecular Mass: 356.32614
Monoisotopic Mass: 356.08960285
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)O[C@@H]([C@H](C2=O)OC(=O)C)c1ccccc1)O)OC(=O)C
Canonical SMILES:
CC(=O)Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2=O)OC(=O)C)c1ccccc1
InChI:
InChI=1S/C19H16O7/c1-10(20)24-13-8-14(22)16-15(9-13)26-18(12-6-4-3-5-7-12)19(17(16)23)25-11(2)21/h3-9,18-19,22H,1-2H3/t18-,19+/m1/s1
InChIKey:
JHHPBJCBJRYFGP-MOPGFXCFSA-N

Cite this record

CBID:304233 http://www.chembase.cn/molecule-304233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-3-(acetyloxy)-5-hydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-7-yl acetate
IUPAC Traditional name
(2R,3R)-3-(acetyloxy)-5-hydroxy-4-oxo-2-phenyl-2,3-dihydro-1-benzopyran-7-yl acetate
Synonyms
3,7-Di-O-acetylpinobanksin
CAS Number
103553-98-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00353
Data Source Data ID Price
BioBioPha
BBP00353 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.118034  H Acceptors
H Donor LogD (pH = 5.5) 2.77443 
LogD (pH = 7.4) 2.700098  Log P 2.7754667 
Molar Refractivity 88.9501 cm3 Polarizability 34.99984 Å3
Polar Surface Area 99.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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