De-epoxide scirpenetriol
Basic information
- CAS
101199-15-9- Standard SMILES
C=C1[C@@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@@]1(C)[C@H](O)[C@H]2O- InChIKey
IXDZDIOQLWZDAM-YXJLRHLOSA-N- Molecular formula
- C15H22O4
- Average molar mass
- 266.33 g/mol
- Monoisotopic mass
- 266.15180918
Names & identifiers
- Preferred name
- De-epoxide scirpenetriol
- IUPAC
- (1S,2R,7R,9S,10R,11S)-2-(hydroxymethyl)-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-ene-10,11-diol
Names & synonyms
Deepoxy-delta12-scirpenetriol101199-15-9Trichotheca-9,12-diene-3,4,15-triol, (3alpha,4beta)-De-epoxide scirpenetriolB9N6NL5WSEDTXSID90905979Trichotheca-9,12-diene-3,4,15-triolTrichotheca-9,12-diene-3alpha,4beta,15-triol
Database identifiers
- CAS
101199-15-9- PubChem CID
- 180946
- DTXSID
DTXSID90905979- UNII
- B9N6NL5WSE
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 69.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 457
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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