Basic information
- CAS
1394115-93-5- Standard SMILES
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21- InChIKey
XWLXKKNPFMNSFA-UHFFFAOYSA-N- Molecular formula
- C25H40O6
- Average molar mass
- 436.6 g/mol
- Monoisotopic mass
- 436.28248899
Names & identifiers
- Preferred name
- 7-{8-[(2,2-Dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoic acid
- IUPAC
- 7-[8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Names & synonyms
7-{8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoic acid1394115-93-5SCHEMBL3694911DTXSID008696591-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-?,?-dihydroxy-2,6-dimethyl-, (?R,?R,1S,2S,6R,8S,8aR)-
Database identifiers
- CAS
1394115-93-5- PubChem CID
- 5218
- DTXSID
DTXSID00869659
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 694
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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