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2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
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ChemBase ID:
305918
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Molecular Formular:
C30H36O6
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Molecular Mass:
492.60324
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Monoisotopic Mass:
492.25118887
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SMILES and InChIs
SMILES:
c1(cc(c2c(c1)OC(CC2=O)c1c(c(c(c(c1)CC=C(C)C)O)C/C=C(/CCC=C(C)C)\C)O)O)O
Canonical SMILES:
C/C(=C\Cc1c(O)c(CC=C(C)C)cc(c1O)C1CC(=O)c2c(O1)cc(cc2O)O)/CCC=C(C)C
InChI:
InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-12-22-29(34)20(11-9-18(3)4)13-23(30(22)35)26-16-25(33)28-24(32)14-21(31)15-27(28)36-26/h7,9-10,13-15,26,31-32,34-35H,6,8,11-12,16H2,1-5H3/b19-10+
InChIKey:
WPROLIAXVJPKCX-VXLYETTFSA-N
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Cite this record
CBID:305918 http://www.chembase.cn/molecule-305918.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
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IUPAC Traditional name
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2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl}-5,7-dihydroxy-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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7.804777
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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7.6462574
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LogD (pH = 7.4)
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7.4990077
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Log P
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7.648391
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Molar Refractivity
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145.5589 cm3
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Polarizability
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54.75355 Å3
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Polar Surface Area
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107.22 Å2
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Rotatable Bonds
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8
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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