Basic information
- CAS
820245-29-2- Standard SMILES
C=C1CC[C@H]2[C@H](C(=O)OC)[C@H](O)CC[C@@]12C- InChIKey
YMQLEVMYLYVFKJ-NOHGZBONSA-N- Molecular formula
- C13H20O3
- Average molar mass
- 224.3 g/mol
- Monoisotopic mass
- 224.1412445
Names & identifiers
- Preferred name
- methyl (3aS,4S,5R,7aR)-5-hydroxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
- IUPAC
- methyl (3aS,4S,5R,7aR)-5-hydroxy-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
- English name
- 1H-Indene-4-carboxylicacid,octahydro-5-hydroxy-7a-methyl-1-methylene-,methylester,(3aS,4S,5R,7aR)-(9CI)
- Molecular formula
- C13H20O3
- Molecular weight
- 224.3
Names & synonyms
1H-Indene-4-carboxylicacid,octahydro-5-hydroxy-7a-methyl-1-methylene-,methylester,(3aS,4S,5R,7aR)-(9CI)
Database identifiers
- CAS
820245-29-2- PubChem CID
- 11241585
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 323
Physicochemical properties
- Boiling point
- 306.488 · 306.488±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.1 · 1.100±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.39 · 14.390±0.60(predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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