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51857-11-5 molecular structure
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(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 129621
Molecular Formular: C16H14O6
Molecular Mass: 302.27876
Monoisotopic Mass: 302.07903817
SMILES and InChIs

SMILES:
O=C1c2c(O[C@H](c3ccc(O)c(O)c3)C1)cc(OC)cc2O
Canonical SMILES:
COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O
InChI:
InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
InChIKey:
DSAJORLEPQBKDA-AWEZNQCLSA-N

Cite this record

CBID:129621 http://www.chembase.cn/molecule-129621.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
sterubin
Synonyms
7-Methoxy-3',4',5-trihydroxyflavanone
Sterubin
Sternbin
7-O-Methyleriodictyol
CAS Number
51857-11-5
PubChem SID
162223911
PubChem CID
1268276
Chemspider ID
1064932
Wikipedia Title
Sterubin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
BioBioPha
BBP02141 Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.576348  H Acceptors
H Donor LogD (pH = 5.5) 2.6770754 
LogD (pH = 7.4) 2.6493254  Log P 2.6774368 
Molar Refractivity 77.753 cm3 Polarizability 29.836496 Å3
Polar Surface Area 96.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source
Density
1.458 g/mL expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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