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220736-54-9 molecular structure
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methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate

ChemBase ID: 306089
Molecular Formular: C19H20O7
Molecular Mass: 360.3579
Monoisotopic Mass: 360.12090298
SMILES and InChIs

SMILES:
c1(cc(c2c(c1)[C@@H]([C@H](O2)c1ccc(c(c1)OC)O)CO)OC)C(=O)OC
Canonical SMILES:
OC[C@H]1c2cc(cc(c2O[C@@H]1c1ccc(c(c1)OC)O)OC)C(=O)OC
InChI:
InChI=1S/C19H20O7/c1-23-15-7-10(4-5-14(15)21)17-13(9-20)12-6-11(19(22)25-3)8-16(24-2)18(12)26-17/h4-8,13,17,20-21H,9H2,1-3H3/t13-,17+/m0/s1
InChIKey:
XCLWSIWZKAURMG-SUMWQHHRSA-N

Cite this record

CBID:306089 http://www.chembase.cn/molecule-306089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
IUPAC Traditional name
methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carboxylate
Synonyms
Curlignan
CAS Number
220736-54-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02811
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.909972  H Acceptors
H Donor LogD (pH = 5.5) 1.9941065 
LogD (pH = 7.4) 1.992792  Log P 1.9941233 
Molar Refractivity 93.3477 cm3 Polarizability 36.05461 Å3
Polar Surface Area 94.45 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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