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105330-59-4 molecular structure
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(2R,3S)-2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol

ChemBase ID: 306058
Molecular Formular: C18H20O6
Molecular Mass: 332.3478
Monoisotopic Mass: 332.12598836
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)O[C@@H]([C@H](C2)O)c1cc(c(cc1)OC)O)OC)OC
Canonical SMILES:
COc1cc2O[C@H](c3ccc(c(c3)O)OC)[C@H](Cc2c(c1)OC)O
InChI:
InChI=1S/C18H20O6/c1-21-11-7-16(23-3)12-9-14(20)18(24-17(12)8-11)10-4-5-15(22-2)13(19)6-10/h4-8,14,18-20H,9H2,1-3H3/t14-,18+/m0/s1
InChIKey:
WCBCDLSKTYUDDL-KBXCAEBGSA-N

Cite this record

CBID:306058 http://www.chembase.cn/molecule-306058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S)-2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol
IUPAC Traditional name
(2R,3S)-2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-3-ol
Synonyms
5,7,4'-Tri-O-methylcatechin
CAS Number
105330-59-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02768
Data Source Data ID Price
BioBioPha
BBP02768 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.786657  H Acceptors
H Donor LogD (pH = 5.5) 2.2327669 
LogD (pH = 7.4) 2.231022  Log P 2.2327893 
Molar Refractivity 87.4466 cm3 Polarizability 34.12234 Å3
Polar Surface Area 77.38 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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