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66568-97-6 molecular structure
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(2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase ID: 306149
Molecular Formular: C17H16O5
Molecular Mass: 300.30594
Monoisotopic Mass: 300.09977361
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)O[C@@H](CC2=O)c1ccc(cc1)OC)OC)O
Canonical SMILES:
COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2OC)O
InChI:
InChI=1S/C17H16O5/c1-20-12-5-3-10(4-6-12)14-9-13(19)17-15(21-2)7-11(18)8-16(17)22-14/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1
InChIKey:
KFGFEKHSEPSVNO-AWEZNQCLSA-N

Cite this record

CBID:306149 http://www.chembase.cn/molecule-306149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Traditional name
(2S)-7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
Synonyms
Tsugafolin
CAS Number
66568-97-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02895
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8572187  H Acceptors
H Donor LogD (pH = 5.5) 2.475006 
LogD (pH = 7.4) 2.3479857  Log P 2.476896 
Molar Refractivity 80.2544 cm3 Polarizability 31.100018 Å3
Polar Surface Area 64.99 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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