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156974-99-1 molecular structure
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(3E,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-2-one

ChemBase ID: 306291
Molecular Formular: C20H20O6
Molecular Mass: 356.3692
Monoisotopic Mass: 356.12598836
SMILES and InChIs

SMILES:
c1(/C=C/2\[C@@H](Cc3ccc(c(c3)OC)O)COC2=O)cc(c(cc1)O)OC
Canonical SMILES:
COc1cc(ccc1O)C[C@H]1COC(=O)/C/1=C/c1ccc(c(c1)OC)O
InChI:
InChI=1S/C20H20O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,8-10,14,21-22H,7,11H2,1-2H3/b15-8+/t14-/m0/s1
InChIKey:
RJVKWKAOIHNOQD-GFKDLEGOSA-N

Cite this record

CBID:306291 http://www.chembase.cn/molecule-306291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-2-one
IUPAC Traditional name
(3E,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylidene]oxolan-2-one
Synonyms
Isosalicifoline
Isosalicifolin
CAS Number
156974-99-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03098
Data Source Data ID Price
BioBioPha
BBP03098 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.588294  H Acceptors
H Donor LogD (pH = 5.5) 3.4581683 
LogD (pH = 7.4) 3.4554117  Log P 3.4582036 
Molar Refractivity 96.5103 cm3 Polarizability 37.10083 Å3
Polar Surface Area 85.22 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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