Basic information
- CAS
55303-99-6- Standard SMILES
CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C=CC3=O)[C@@H](C)CC[C@]12C- InChIKey
VPRHEJGLNUDEEH-LWILDLIXSA-N- Molecular formula
- C21H28O2
- Average molar mass
- 312.4 g/mol
- Monoisotopic mass
- 312.20893013
Overview
Avarone has been reported in Pleraplysilla spinifera, Dysidea avara, and Dysidea with data available.
Names & identifiers
- Preferred name
- Avarone
- IUPAC
- 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
Names & synonyms
AvaroneDTXSID402038512-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione2,5-Cyclohexadiene-1,4-dione, 2-((1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl)-, (1R-(1alpha,2beta,4abeta,8aalpha))-2,5-Cyclohexadiene-1,4-dione, 2-[(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl]-, [1R-(1alpha,2beta,4abeta,8aalpha)]-2-(((1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl)cyclohexa-2,5-diene-1,4-dioneRefChem:916532DTXCID7012634255303-99-6(+)-AvaroneBRN 1991429NSC607774
Show more names
Avrone2,5-Cyclohexadiene-1,4-dione, 2-[[(1R,2S,4aS,8aS)-1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl]methyl]-NSC 607774awaronNSC-607774Avarone, (+)-CHEMBL464645orb3141630
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 636
Related reactions
6 records
Compound notes
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