Basic information
- CAS
81331-37-5- Standard SMILES
CC1=CC2OC3C(O)C(O)C(C)(C34CO4)C2(C(=O)O)CC1- InChIKey
PERWGNXJWMURFG-UHFFFAOYSA-N- Molecular formula
- C15H20O6
- Average molar mass
- 296.31 g/mol
- Monoisotopic mass
- 296.12598835
Names & identifiers
- Preferred name
- Trichothec-9-en-15-oic acid, 12,13-epoxy-3,4-dihydroxy-
- IUPAC
- 10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-carboxylic acid
Names & synonyms
81331-37-5NSC325631Trichothec-9-en-15-oic acid, 12,13-epoxy-3,4-dihydroxy-NSC 325631DTXSID101001927NSC-3256313,4-Dihydroxy-12,13-epoxytrichothec-9-en-15-oic aciddihydroxy(dimethyl)spiro[[?]-2,2'-oxirane]carboxylic acid
Database identifiers
- CAS
81331-37-5- PubChem CID
- 433227
- DTXSID
DTXSID101001927
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 99.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 558
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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