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(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
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ChemBase ID:
306209
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Molecular Formular:
C25H28O7
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Molecular Mass:
440.48562
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Monoisotopic Mass:
440.18350324
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SMILES and InChIs
SMILES:
c1(c(c(c2c(c1CC=C(C)C)O[C@@H]([C@H](C2=O)O)c1ccc(cc1O)O)O)CC=C(C)C)O
Canonical SMILES:
CC(=CCc1c2O[C@H](c3ccc(cc3O)O)[C@H](C(=O)c2c(c(c1O)CC=C(C)C)O)O)C
InChI:
InChI=1S/C25H28O7/c1-12(2)5-8-16-20(28)17(9-6-13(3)4)24-19(21(16)29)22(30)23(31)25(32-24)15-10-7-14(26)11-18(15)27/h5-7,10-11,23,25-29,31H,8-9H2,1-4H3/t23-,25+/m0/s1
InChIKey:
GKENRJIRKFSNED-UKILVPOCSA-N
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Cite this record
CBID:306209 http://www.chembase.cn/molecule-306209.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
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IUPAC Traditional name
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(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one
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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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7.3933964
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H Acceptors
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7
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H Donor
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5
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LogD (pH = 5.5)
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5.2680426
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LogD (pH = 7.4)
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4.962867
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Log P
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5.273518
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Molar Refractivity
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123.0945 cm3
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Polarizability
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46.423946 Å3
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Polar Surface Area
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127.45 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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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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PATENTS
PATENTS
PubChem Patent
Google Patent