Mesembrenone
Basic information
- CAS
468-54-2- Standard SMILES
COc1ccc([C@@]23C=CC(=O)C[C@@H]2N(C)CC3)cc1OC- InChIKey
HDNHBCSWFYFPAN-IRXDYDNUSA-N- Molecular formula
- C17H21NO3
- Average molar mass
- 287.35 g/mol
- Monoisotopic mass
- 287.15214353
Overview
Mesembrenone is a member of pyrrolidines.
Names & identifiers
- Preferred name
- Mesembrenone
- IUPAC
- (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
- English name
- Mesembrenone
- Molecular formula
- C17H21NO3
- Molecular weight
- 287.35
Names & synonyms
Mesembrenone(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-oneDTXSID60963667RefChem:925533DTXCID7013914073a-(3,4-Dimethoxyphenyl)-1-methyl-1,2,3,3a,7,7a-hexahydro-6H-indol-6-one468-54-2(+)-MesembrenoneMesembrenone, (+)-HT8JNS8E79CHEMBL4781238C09223
Show more names
(+-)-3a-(3,4-Dimethoxy-phenyl)-1-methyl-(3ar,7ac)-1,2,3,3a,7,7a-hexahydro-indol-6-on6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)-1,2,3,3a,7,7a-hexahydro-1-methyl-, (3aR,7aS)-MesembrenoneQ: What is Mesembrenone Q: What is the CAS Number of Mesembrenone Q: What is the storage condition of Mesembrenone
(3AR,7AS)-3A-(3,4-DIMETHOXYPHENYL)-1,2,3,3A,7,7A-HEXAHYDRO-1-METHYL-6H-INDOL-6-ONE(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,3a,7,7a-hexahydro-6H-indol-6-one(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-6-one6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)-1,2,3,3a,7,7a-hexahydro-1-methyl-, (3aR-cis)-AC1L50EL(+)-MesembrenineSureCN226088UNII-HT8JNS8E79
Database identifiers
- CAS
468-54-2- PubChem CID
- 216272
- DTXSID
DTXSID60963667- ChEMBL
CHEMBL4781238- ChEBI
CHEBI:6777- UNII
- HT8JNS8E79
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 38.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 436
Physicochemical properties
- Boiling point
- 383.9 · 383.9±42.0 °C(Predicted)
- Density
- 1.156 · 1.156±0.06 g/cm3(Predicted)
- pka
- 8.13 · 8.13±0.40(Predicted)
- FDA UNII
- 8 JNS8E79 · HT8JNS8E79
Chemistry & industry
Applications
UsesMesembrenone is an alkaloid compound isolated from Sceletium tortuosum[1].
Additional notes
DefinitionChEBI: Mesembrenone is a member of pyrrolidines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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