Basic information
- CAS
96910-71-3- Standard SMILES
CC1(C)C[C@H]2[C@](O)(C=C(C=O)[C@]3(C=O)C[C@]23C)C1- InChIKey
XJHRNHWYRIVNAL-NGFQHRJXSA-N- Molecular formula
- C15H20O3
- Average molar mass
- 248.32 g/mol
- Monoisotopic mass
- 248.1412445
Names & identifiers
- Preferred name
- 9-Hydroxyisovelleral
- IUPAC
- (1aS,3aR,6aR,6bR)-3a-hydroxy-5,5,6b-trimethyl-1,4,6,6a-tetrahydrocyclopropa[e]indene-1a,2-dicarbaldehyde
Names & synonyms
9-Hydroxyisovelleral9beta-Hydroxyisovelleral96910-71-3CCRIS 1700Cycloprop(e)indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-3a-hydroxy-5,5,6b-trimethyl-, (1aS-(1a-alpha,3a-beta,6a-beta,6b-alpha))-DTXSID40911409(1aS,3aR,6aR,6bR)-3a-Hydroxy-5,5,6b-trimethyl-3a,4,5,6,6a,6b-hexahydrocyclopropa[e]indene-1a,2(1H)-dicarbaldehyde
Database identifiers
- CAS
96910-71-3- PubChem CID
- 57145
- DTXSID
DTXSID40911409- Nikkaji
- J261.819B
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 478
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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