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(6S)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
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ChemBase ID:
127733
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Molecular Formular:
C21H30O5
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Molecular Mass:
362.4599
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Monoisotopic Mass:
362.20932406
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SMILES and InChIs
SMILES:
O=C(C1=C(O)C(=C(O)[C@](O)(C1=O)CC=C(C)C)CC=C(C)C)CC(C)C
Canonical SMILES:
CC(=CCC1=C(O)[C@@](C(=O)C(=C1O)C(=O)CC(C)C)(O)CC=C(C)C)C
InChI:
InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m0/s1
InChIKey:
VMSLCPKYRPDHLN-NRFANRHFSA-N
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Cite this record
CBID:127733 http://www.chembase.cn/molecule-127733.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(6S)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
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IUPAC Traditional name
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Synonyms
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α-Lupulic acid
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α-Bitter acid
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Humulone
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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Unique Ingredient Identifier
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.9490097
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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1.0168525
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LogD (pH = 7.4)
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-1.082198
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Log P
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3.600608
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Molar Refractivity
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106.3035 cm3
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Polarizability
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39.718803 Å3
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Polar Surface Area
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94.83 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
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent