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7-{[(2E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one
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ChemBase ID:
305622
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Molecular Formular:
C19H24O5
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Molecular Mass:
332.39086
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Monoisotopic Mass:
332.16237387
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SMILES and InChIs
SMILES:
c1c(cc2c(c1)ccc(=O)o2)OC/C=C(/CC[C@H](C(C)(C)O)O)\C
Canonical SMILES:
C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@H](C(O)(C)C)O
InChI:
InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1
InChIKey:
QYYKWTUUCOTGNS-JIIJFUIFSA-N
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Cite this record
CBID:305622 http://www.chembase.cn/molecule-305622.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-{[(2E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one
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IUPAC Traditional name
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7-{[(2E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}chromen-2-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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13.842452
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.5062099
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LogD (pH = 7.4)
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2.5062099
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Log P
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2.5062099
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Molar Refractivity
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93.2802 cm3
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Polarizability
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35.791794 Å3
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Polar Surface Area
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75.99 Å2
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Rotatable Bonds
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7
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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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PATENTS
PATENTS
PubChem Patent
Google Patent