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26472-41-3 molecular structure
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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

ChemBase ID: 127733
Molecular Formular: C21H30O5
Molecular Mass: 362.4599
Monoisotopic Mass: 362.20932406
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

Cite this record

CBID:127733 http://www.chembase.cn/molecule-127733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6S)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-en-1-yl)-2-(3-methylbutanoyl)cyclohexa-2,4-dien-1-one
IUPAC Traditional name
humulone
Synonyms
α-Lupulic acid
α-Bitter acid
Humulone
CAS Number
26472-41-3
PubChem SID
162222051
PubChem CID
442911
72625
Chemspider ID
391214
Unique Ingredient Identifier
KHB4767H3K
Wikipedia Title
Humulone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9490097  H Acceptors
H Donor LogD (pH = 5.5) 1.0168525 
LogD (pH = 7.4) -1.082198  Log P 3.600608 
Molar Refractivity 106.3035 cm3 Polarizability 39.718803 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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