Benzoic acid, 2,4-dichloro-, 2-hydroxy-2-(octahydro-2H-1-benzopyran-2-yl)ethyl ester, (2alpha(S*),4aalpha,8abeta)-
Basic information
- CAS
101859-06-7- Standard SMILES
O=C(OC[C@H](O)[C@@H]1CC[C@@H]2CCCC[C@H]2O1)c1ccc(Cl)cc1Cl- InChIKey
RKAGEFKHEORYOJ-UQCMEYCASA-N- Molecular formula
- C18H22Cl2O4
- Average molar mass
- 373.3 g/mol
- Monoisotopic mass
- 372.0895146
Names & identifiers
- Preferred name
- Benzoic acid, 2,4-dichloro-, 2-hydroxy-2-(octahydro-2H-1-benzopyran-2-yl)ethyl ester, (2alpha(S*),4aalpha,8abeta)-
- IUPAC
- [(2S)-2-[(2S,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-2-hydroxyethyl] 2,4-dichlorobenzoate
Names & synonyms
101859-06-7Benzoic acid, 2,4-dichloro-, 2-hydroxy-2-(octahydro-2H-1-benzopyran-2-yl)ethyl ester, (2alpha(S*),4aalpha,8abeta)-DTXSID10144287(2S)-2-Hydroxy-2-[(2S,4aS,8aR)-octahydro-2H-1-benzopyran-2-yl]ethyl 2,4-dichlorobenzoate
Database identifiers
- CAS
101859-06-7- PubChem CID
- 182709
- DTXSID
DTXSID10144287
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 433
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Compound notes
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