Basic information
- CAS
125137-35-1- Standard SMILES
CC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O- InChIKey
VMSLCPKYRPDHLN-UHFFFAOYSA-N- Molecular formula
- C21H30O5
- Average molar mass
- 362.5 g/mol
- Monoisotopic mass
- 362.20932405
Overview
(R)-Humulone is a secondary alpha-hydroxy ketone.
Names & identifiers
- Preferred name
- 3,5,6-Trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one
- IUPAC
- 3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
Names & synonyms
DTXSID201019082125137-35-13,5,6-Trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-oneRefChem:1065859DTXCID801477086n-humulone(R)-Humulone16520-91-53,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-onen-humulonhumulone [M+H]+SCHEMBL6125220
Show more names
1,4,6-Trihydroxy-1,3-bis(2-isopentenyl)-5-isovaleryl-3,5-cyclohexadien-2-onCHEBI:175659DTXSID7010190753,5,6-Trihydroxy-4-isovaleryl-2,6-bis(3-methyl-2-butenyl)-2,4-cyclohexadiene-1-one3,5,6-Trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one3,5,6-Trihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
Database identifiers
- CAS
125137-35-1、16520-91-5- PubChem CID
- 549481
- DTXSID
DTXSID201019082- ChEBI
CHEBI:175659- Nikkaji
- J648.221J
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 711
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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