Ivalbin
Basic information
- CAS
7544-65-2- Standard SMILES
C=C1C(=O)OC2CC(C)C(C(O)CC(C)O)=CCC12- InChIKey
TVKYSIIBPQZNFW-UHFFFAOYSA-N- Molecular formula
- C15H22O4
- Average molar mass
- 266.33 g/mol
- Monoisotopic mass
- 266.15180918
Overview
Ivalbin has been reported in Xanthium spinosum with data available.
Names & identifiers
- Preferred name
- Ivalbin
- IUPAC
- 6-(1,3-dihydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
Names & synonyms
IVALBINNSC1459047544-65-2NSC 1459046-(1,3-Dihydroxybutyl)-7-methyl-3-methylene-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta(b)furan-2-one6-(1,3-dihydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one6-(1,3-Dihydroxybutyl)-7-methyl-3-methylene-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one6-(1,3-dihydroxybutyl)-7-methyl-3-methylidene-4,7,8,8a-tetrahydro-3aH-cyclohepta(b)furan-2-oneRefChem:150237CHEMBL1978414DTXSID80996891NSC-145904
Show more names
NCI60_0009896-(1,3-dihydroxybutyl)-7-methyl-3-methylene-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one6-(1,3-Dihydroxybutyl)-7-methyl-3-methylidene-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one
Database identifiers
- CAS
7544-65-2- PubChem CID
- 286755
- DTXSID
DTXSID80996891- ChEMBL
CHEMBL1978414
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 412
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Related reactions
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Compound notes
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