Basic information
- CAS
299948-91-7- Standard SMILES
COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC- InChIKey
DIWICMDQVUBUGX-UHFFFAOYSA-N- Molecular formula
- C27H35NO6
- Average molar mass
- 469.6 g/mol
- Monoisotopic mass
- 469.24643784
Names & identifiers
- Preferred name
- Cyclopentyl 2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
- IUPAC
- cyclopentyl 2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
- English name
- cyclopentyl 2,7,7-trimethyl-5-oxo-4-[3,4,5-tris(methyloxy)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
- Molecular formula
- C27H35NO6
- Molecular weight
- 469.57
Names & synonyms
cyclopentyl 2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylateOprea1_117644Oprea1_423997STK037446AKOS000575117AKOS021984955cyclopentyl 2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylateST013229AG-690/10384003SR-01000403651SR-01000403651-1cyclopentyl 2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-pentahy droquinoline-3-carboxylate
Show more names
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-, cyclopentyl ester
cyclopentyl 2,7,7-trimethyl-5-oxo-4-[3,4,5-tris(methyloxy)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Database identifiers
- CAS
299948-91-7- PubChem CID
- 3106012
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 854
Physicochemical properties
- Boiling point
- 590.6 · 590.6±50.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 1 · 1.00±0.70(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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