Basic information
- CAS
56326-21-7- Standard SMILES
C[C@H]1[C@@H](O)[C@H]2O[C@H]2C2=CC(=O)C3(CC21C)O[C@]3(C)C=O- InChIKey
JEEVPUIUWRQPCU-ZBEIYLNJSA-N- Molecular formula
- C15H18O5
- Average molar mass
- 278.3 g/mol
- Monoisotopic mass
- 278.11542367
Names & identifiers
- Preferred name
- Toxin PR alcohol
- IUPAC
- (1aR,2R,2'S,3R,7bS)-2-hydroxy-2',3,3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,3'-oxirane]-2'-carbaldehyde
Names & synonyms
PR alcoholPRT alcoholPRT alcoolToxin PR alcoholPRT alcool [French]BRN 125890556326-21-7Spiro(naphth(1,2-b)oxirene-5-(1aH),2'-oxiran)-3'-carboxaldehyde, 2,3,3a,4,6,7b-hexahydro-2-hydroxy-6-oxo-3,3',3a-trimethyl-, (1aR-(1a-alpha,2-beta,3-beta,3a-beta,5-beta(S*),7b-alpha))-RefChem:385668SCHEMBL30462422DTXSID40971760(1aR,2R,3R,3'S,7bS)-2-Hydroxy-3,3',3a-trimethyl-6-oxo-2,3,3a,4,6,7b-hexahydro-1aH-spiro[naphtho[1,2-b]oxirene-5,2'-oxirane]-3'-carbaldehyde
Show more names
2-Hydroxy-3,3',3a-trimethyl-6-oxo-2,3,3a,4,6,7b-hexahydro-1aH-spiro[naphtho[1,2-b]oxirene-5,2'-oxirane]-3'-carbaldehyde
Database identifiers
- CAS
56326-21-7- PubChem CID
- 3043895
- DTXSID
DTXSID40971760
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 79.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 569
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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