Trichotheca-9,12-diene-3,4,15-triol, 15-acetate, (3alpha,4beta)-
Basic information
- CAS
101199-14-8- Standard SMILES
C=C1[C@@H]2O[C@@H]3C=C(C)CC[C@]3(COC(C)=O)[C@@]1(C)[C@H](O)[C@H]2O- InChIKey
QACASEBBOVNHKN-VCCANDMLSA-N- Molecular formula
- C17H24O5
- Average molar mass
- 308.4 g/mol
- Monoisotopic mass
- 308.16237386
Names & identifiers
- Preferred name
- Trichotheca-9,12-diene-3,4,15-triol, 15-acetate, (3alpha,4beta)-
- IUPAC
- [(1S,2R,7R,9S,10R,11S)-10,11-dihydroxy-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-2-yl]methyl acetate
Names & synonyms
101199-14-8Trichotheca-9,12-diene-3,4,15-triol, 15-acetate, (3alpha,4beta)-DTXSID309059783,4-Dihydroxytrichotheca-9,12-dien-15-yl acetate3alpha,4beta-Dihydroxytrichotheca-9,12-dien-15-yl acetate
Database identifiers
- CAS
101199-14-8- PubChem CID
- 180945
- DTXSID
DTXSID30905978
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 553
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Compound notes
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