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206560-99-8 molecular structure
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(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 306054
Molecular Formular: C17H16O5
Molecular Mass: 300.30594
Monoisotopic Mass: 300.09977361
SMILES and InChIs

SMILES:
c1(c(c(c2c(c1)O[C@@H](CC2=O)c1ccc(cc1)O)O)C)OC
Canonical SMILES:
COc1cc2O[C@@H](CC(=O)c2c(c1C)O)c1ccc(cc1)O
InChI:
InChI=1S/C17H16O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-6,8,14,18,20H,7H2,1-2H3/t14-/m0/s1
InChIKey:
LNRAFJFUMJDPEP-AWEZNQCLSA-N

Cite this record

CBID:306054 http://www.chembase.cn/molecule-306054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-2,3-dihydro-1-benzopyran-4-one
Synonyms
7-O-Methylporiol
CAS Number
206560-99-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02760
Data Source Data ID Price
BioBioPha
BBP02760 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.927834  H Acceptors
H Donor LogD (pH = 5.5) 3.4942625 
LogD (pH = 7.4) 3.4817448  Log P 3.4944234 
Molar Refractivity 80.8133 cm3 Polarizability 30.956148 Å3
Polar Surface Area 75.99 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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