Oxyhumulinic acid
Basic information
- CAS
469-30-7- Standard SMILES
CC(C)=CCC1(O)C(O)=C(C(=O)CC(C)C)C(=O)C1O- InChIKey
QSHUUGSBRMSXKV-UHFFFAOYSA-N- Molecular formula
- C15H22O5
- Average molar mass
- 282.33 g/mol
- Monoisotopic mass
- 282.1467238
Overview
Oxyhumulinic acid is a tertiary alcohol.
Names & identifiers
- Preferred name
- Oxyhumulinic acid
- IUPAC
- 3,4,5-trihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
- English name
- 3,4,5-Trihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-2-cyclopenten-1-one
- Molecular weight
- 0
Names & synonyms
Oxyhumulinic acid469-30-7SCHEMBL29934449CHEBI:174702QSHUUGSBRMSXKV-UHFFFAOYSA-NDTXSID9011266842-Cyclopenten-1-one, 3,4,5-trihydroxy-2-isovaleryl-5-(3-methyl-2-butenyl)-3,4,5-trihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one2-Cyclopenten-1-one, 3,4,5-trihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-3,4,5-Trihydroxy-2-(3-methylbutanoyl)-5-(3-methyl-2-butenyl)-2-cyclopenten-1-one #3,4,5-Trihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-en-1-yl)cyclopent-2-en-1-one3,4,5-Trihydroxy-5-(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-2-cyclopenten-1-one
Show more names
3,4,5-Trihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-2-cyclopenten-1-one
3,4,5-Trihydroxy-5-(3-methyl-2-butenyl)-2-(3-methyl-1-oxobutyl)-2-cyclopenten-1-one, 9CI
Database identifiers
- CAS
469-30-7- PubChem CID
- 549669
- DTXSID
DTXSID901126684- ChEBI
CHEBI:174702- Nikkaji
- J109.831D
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 482
Chemistry & industry
Additional notes
DefinitionChEBI: Oxyhumulinic acid is a tertiary alcohol.
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Related reactions
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Compound notes
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