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(2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2H,3H,5H-furo[3,2-g]chromen-5-one
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ChemBase ID:
306076
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Molecular Formular:
C21H20O7
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Molecular Mass:
384.3793
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Monoisotopic Mass:
384.12090298
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SMILES and InChIs
SMILES:
c12c(c(c3c(c1)occ(c3=O)c1ccc(cc1)O)O)[C@@H]([C@H](O2)C(C)(C)O)OC
Canonical SMILES:
CO[C@H]1c2c(O[C@@H]1C(O)(C)C)cc1c(c2O)c(=O)c(co1)c1ccc(cc1)O
InChI:
InChI=1S/C21H20O7/c1-21(2,25)20-19(26-3)16-14(28-20)8-13-15(18(16)24)17(23)12(9-27-13)10-4-6-11(22)7-5-10/h4-9,19-20,22,24-25H,1-3H3/t19-,20-/m0/s1
InChIKey:
RAFBVESTDOVORR-PMACEKPBSA-N
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Cite this record
CBID:306076 http://www.chembase.cn/molecule-306076.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2H,3H,5H-furo[3,2-g]chromen-5-one
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IUPAC Traditional name
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(2S,3S)-4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-3-methoxy-2H,3H-furo[3,2-g]chromen-5-one
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Synonyms
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(+/-)-1"-Methoxyerythrinin C
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1"-Methoxyerythrinin C
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.880209
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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3.0360243
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LogD (pH = 7.4)
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2.4225285
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Log P
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3.053602
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Molar Refractivity
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100.453 cm3
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Polarizability
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38.829594 Å3
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Polar Surface Area
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105.45 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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Optical Rotation
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0
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent