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4-[(2R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-3-(3-methylbut-2-en-1-yl)benzene-1,2-diol
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ChemBase ID:
305729
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Molecular Formular:
C20H22O4
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Molecular Mass:
326.38628
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Monoisotopic Mass:
326.15180918
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SMILES and InChIs
SMILES:
c1(ccc2c(c1)O[C@H](CC2)c1c(c(c(cc1)O)O)CC=C(C)C)O
Canonical SMILES:
CC(=CCc1c(ccc(c1O)O)[C@H]1CCc2c(O1)cc(cc2)O)C
InChI:
InChI=1S/C20H22O4/c1-12(2)3-7-16-15(8-9-17(22)20(16)23)18-10-5-13-4-6-14(21)11-19(13)24-18/h3-4,6,8-9,11,18,21-23H,5,7,10H2,1-2H3/t18-/m1/s1
InChIKey:
MVHAAGZZSATGDD-GOSISDBHSA-N
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Cite this record
CBID:305729 http://www.chembase.cn/molecule-305729.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(2R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-3-(3-methylbut-2-en-1-yl)benzene-1,2-diol
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IUPAC Traditional name
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4-[(2R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-3-(3-methylbut-2-en-1-yl)benzene-1,2-diol
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Synonyms
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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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8.99941
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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4.902006
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LogD (pH = 7.4)
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4.891392
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Log P
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4.902143
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Molar Refractivity
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94.9001 cm3
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Polarizability
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36.086746 Å3
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Polar Surface Area
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69.92 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
Product Information
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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Purity
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96.5
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent