Basic information
- CAS
70574-04-8- Standard SMILES
C=C1[C@@H](CC[C@@H](C)CC(=O)O)[C@]2(C)CCCC(C)(C)[C@H]2C[C@@H]1O- InChIKey
UFGJFRRXTBBPQS-RGCXKDKSSA-N- Molecular formula
- C20H34O3
- Average molar mass
- 322.5 g/mol
- Monoisotopic mass
- 322.25079494
Names & identifiers
- Preferred name
- 1-Naphthalenepentanoic acid, decahydro-3-hydroxy-beta,5,5,8a-tetramethyl-2-methylene-, (betaR,1S,3S,4aR,8aR)-
- IUPAC
- (3R)-5-[(1S,3S,4aR,8aR)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
Names & synonyms
DTXSID302208551-Naphthalenepentanoic acid, decahydro-3-hydroxy-beta,5,5,8a-tetramethyl-2-methylene-, (betaR,1S,3S,4aR,8aR)-(3R)-5-[(1S,3S,4aR,8aR)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid(3R)-5-((1S,3S,4aR,8aR)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acidRefChem:232309DTXCID60143346SCHEMBL29470952(3R)-5-[(1S,3S,4aR,8aR)-3-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]-3-methylpentanoic acid
Database identifiers
- CAS
70574-04-8- PubChem CID
- 154404
- DTXSID
DTXSID30220855- Nikkaji
- J3.087.558C
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 468
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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