Basic information
- CAS
226250-30-2- Standard SMILES
CC1(C)CC[C@H](O[C@@H]2CCCCO2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21- InChIKey
APJRJNDYTRLRDM-BJKOFHAPSA-N- Molecular formula
- C26H28O4
- Average molar mass
- 404.5 g/mol
- Monoisotopic mass
- 404.19875937
Names & identifiers
- Preferred name
- Benzoic acid, 4-(((8S)-5,6,7,8-tetrahydro-5,5-dimethyl-8-(((2R)-tetrahydro-2H-pyran-2-yl)oxy)-2-naphthalenyl)ethynyl)-
- IUPAC
- 4-[2-[(8S)-5,5-dimethyl-8-[(2R)-oxan-2-yl]oxy-7,8-dihydro-6H-naphthalen-2-yl]ethynyl]benzoic acid
Names & synonyms
226250-30-2Benzoic acid, 4-(((8S)-5,6,7,8-tetrahydro-5,5-dimethyl-8-(((2R)-tetrahydro-2H-pyran-2-yl)oxy)-2-naphthalenyl)ethynyl)-4-(((8S)-5,6,7,8-Tetrahydro-5,5-dimethyl-8-(((2R)-tetrahydro-2H-pyran-2-yl)oxy)-2-naphthalenyl)ethynyl)benzoic acidDTXSID401771644-{[(8S)-5,5-Dimethyl-8-{[(2R)-oxan-2-yl]oxy}-5,6,7,8-tetrahydronaphthalen-2-yl]ethynyl}benzoic acid
Database identifiers
- CAS
226250-30-2- PubChem CID
- 21150004
- DTXSID
DTXSID40177164
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 663
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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