(3R,3aR,4S,7S,8aR)-2,3,4,7,8,8a-Hexahydro-4-hydroxy-8a-methyl-3-(1-methylethyl)-1H-3a,7-epidioxyazulene-6-carboxaldehyde
Basic information
- CAS
121387-05-1- Standard SMILES
CC(C)[C@H]1CC[C@]2(C)C[C@@H]3OO[C@]12[C@@H](O)C=C3C=O- InChIKey
NTVXLOKDTRVPSZ-FQKPHLNHSA-N- Molecular formula
- C15H22O4
- Average molar mass
- 266.33 g/mol
- Monoisotopic mass
- 266.15180918
Overview
Rugosal is a member of dioxanes.
Names & identifiers
- Preferred name
- (3R,3aR,4S,7S,8aR)-2,3,4,7,8,8a-Hexahydro-4-hydroxy-8a-methyl-3-(1-methylethyl)-1H-3a,7-epidioxyazulene-6-carboxaldehyde
- IUPAC
- (1R,2R,5R,7S,10S)-10-hydroxy-5-methyl-2-propan-2-yl-11,12-dioxatricyclo[5.3.2.01,5]dodec-8-ene-8-carbaldehyde
Names & synonyms
Rugosal121387-05-1DTXSID10331817(1R,2R,5R,7S,10S)-10-hydroxy-5-methyl-2-propan-2-yl-11,12-dioxatricyclo[5.3.2.01,5]dodec-8-ene-8-carbaldehyde(4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta(f)benzofuran-5-one(4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f]benzofuran-5-one(1R,2R,5R,7S,10S)-10-hydroxy-5-methyl-2-propan-2-yl-11,12-dioxatricyclo(5.3.2.01,5)dodec-8-ene-8-carbaldehydeRefChem:1050262DTXCID10282911(3R,3aR,4S,7S,8aR)-2,3,4,7,8,8a-Hexahydro-4-hydroxy-8a-methyl-3-(1-methylethyl)-1H-3a,7-epidioxyazulene-6-carboxaldehydeRugosal AC09717
Show more names
AC1L9CQBCHEBI:8910Q27108181(3R,3aR,4S,7S,8aR)-4-Hydroxy-8a-methyl-3-(propan-2-yl)-2,3,4,7,8,8a-hexahydro-1H-3a,7-epidioxyazulene-6-carbaldehyde
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 430
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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