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162290-05-3 molecular structure
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(2S)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

ChemBase ID: 305747
Molecular Formular: C16H16O4
Molecular Mass: 272.29584
Monoisotopic Mass: 272.10485899
SMILES and InChIs

SMILES:
c1(ccc2c(c1)O[C@@H](CC2)c1cc(c(cc1)OC)O)O
Canonical SMILES:
COc1ccc(cc1O)[C@@H]1CCc2c(O1)cc(cc2)O
InChI:
InChI=1S/C16H16O4/c1-19-15-7-4-11(8-13(15)18)14-6-3-10-2-5-12(17)9-16(10)20-14/h2,4-5,7-9,14,17-18H,3,6H2,1H3/t14-/m0/s1
InChIKey:
KGTOSQKIOMIICT-AWEZNQCLSA-N

Cite this record

CBID:305747 http://www.chembase.cn/molecule-305747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
IUPAC Traditional name
(2S)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
Synonyms
7,3'-Dihydroxy-4'-methoxyflavan
CAS Number
162290-05-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02337
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.509463  H Acceptors
H Donor LogD (pH = 5.5) 3.3194277 
LogD (pH = 7.4) 3.3161223  Log P 3.31947 
Molar Refractivity 75.1396 cm3 Polarizability 29.040644 Å3
Polar Surface Area 58.92 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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