Basic information
- CAS
86617-10-9- Standard SMILES
COC(=O)[C@H]1Oc2ccc(C)cc2[C@](C)(c2ccccc2)O1- InChIKey
YOLKKQPSMGBCHB-ROUUACIJSA-N- Molecular formula
- C18H18O4
- Average molar mass
- 298.3 g/mol
- Monoisotopic mass
- 298.12050905
Names & identifiers
- Preferred name
- 1,3-Benzodioxan-2-carboxylic acid, 4,6-dimethyl-4-phenyl-, methyl ester, (E)-
- IUPAC
- methyl (2S,4S)-4,6-dimethyl-4-phenyl-1,3-benzodioxine-2-carboxylate
Names & synonyms
BRN 50937271,3-Benzodioxan-2-carboxylic acid, 4,6-dimethyl-4-phenyl-, methyl ester, (E)-86617-10-9trans-4,6-Dimethyl-4-phenyl-1,3-benzodioxan-2-carboxylic acid methyl ester4H-1,3-Benzodioxin-2-carboxylic acid, 4,6-dimethyl-4-phenyl-, methyl ester, trans-DTXSID30235707RefChem:217814DTXCID20158198Methyl (2S,4S)-4,6-dimethyl-4-phenyl-2H,4H-1,3-benzodioxine-2-carboxylate
Database identifiers
- CAS
86617-10-9- PubChem CID
- 3070554
- DTXSID
DTXSID30235707
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 404
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…