Balduilin
Basic information
- CAS
6895-47-2- Standard SMILES
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H](OC(C)=O)[C@H]12- InChIKey
DCNRYQODUSSOKC-XEDPXJHJSA-N- Molecular formula
- C17H20O5
- Average molar mass
- 304.34 g/mol
- Monoisotopic mass
- 304.13107373
Overview
Balduilin has been reported in Helenium amarum with data available.
Names & identifiers
- Preferred name
- Balduilin
- IUPAC
- [(3aR,5S,5aR,8aR,9R,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
- English name
- (3aR)-2,3,3a,4,4a,5,7aα,8,9,9aα-Decahydro-4aβ,8α-dimethyl-3-methylene-4β-acetoxyazuleno[6,5-b]furan-2,5-dione
- Molecular formula
- C17H20O5
- Molecular weight
- 304.34
Names & synonyms
BalduilinBalduilineBaldulinAmbrosa-2,11(13)-dien-12-oic acid, 6-beta,8-beta-dihydroxy-4-oxo-, 12,8-lactone, acetate[(3aR,5S,5aR,8aR,9R,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate6895-47-2((3aR,5S,5aR,8aR,9R,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno(6,5-b)furan-9-yl) acetateRefChem:116375(3aR)-2,3,3a,4,4a,5,7aα,8,9,9aα-Decahydro-4aβ,8α-dimethyl-3-methylene-4β-acetoxyazuleno[6,5-b]furan-2,5-dioneAzuleno[6,5-b]furan-2,5-dione, 4-(acetyloxy)-3,3a,4,4a,7a,8,9,9a-octahydro-4a,8-dimethyl-3-methylene-, (3aR,4R,4aR,7aR,8R,9aR)-
Database identifiers
- CAS
6895-47-2- PubChem CID
- 23332
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 604
Physicochemical properties
- Melting point
- 231 · 231-232 °C(Solv: benzene (71-43-2))
- Boiling point
- 466.6 · 466.6±45.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
Chemistry & industry
Applications
DescriptionBalduilin is a sesquiterpene.
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Related reactions
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Compound notes
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