1-((5alpha,7alpha)-4,5-Epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl)ethanone
Basic information
- CAS
15358-22-2- Standard SMILES
COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(C)=O)[C@@H](C2)N(C)CC[C@]315- InChIKey
DGSADVAMZWFCMP-LLGZQOTFSA-N- Molecular formula
- C23H27NO4
- Average molar mass
- 381.5 g/mol
- Monoisotopic mass
- 381.19400834
Overview
structure in first source
Names & identifiers
- Preferred name
- 1-((5alpha,7alpha)-4,5-Epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl)ethanone
- IUPAC
- 1-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
- English name
- 1-[(5alpha,7alpha)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]ethanone
- Molecular formula
- C23H27NO4
- Molecular weight
- 381.47
Names & synonyms
Thevinone15358-22-2B7ZY5RF8LJDTXSID109347811-[(5alpha,7alpha)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]ethanone1-((5alpha,7alpha)-4,5-Epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl)ethanoneRefChem:189232DTXCID001363423239-393-01-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanoneEINECS 239-393-0UNII-B7ZY5RF8LJ
Show more names
Thevinone?– CAS:15358-22-23,6-Dimethoxy-4,5α-epoxy-7α-acetyl-17-methyl-6α,14α-ethenomorphinan1-(4,5α-Epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7α-yl)ethanone(5R,6R,14R)-7α-Acetyl-4,5-epoxy-3,6β-dimethoxy-17-methyl-6,14-ethenomorphinan1-[(5α,7α)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]ethanoneEthanone, 1-[(5α,7α)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]-
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 48 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 753
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 519.5 · 519.5±50.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 7.65 · 7.65±0.60(Predicted)
- FDA UNII
- 7 ZY5RF8LJ · B7ZY5RF8LJ
- Symbol(GHS)
- 8 · GHS08,GHS07
- Signal word
- Warning
- Hazard statements
- 332 · H332-H334-H302-H317-H315-H319
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P261-P285-P304+P341-P342+P311-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (95.2%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 83 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: 1-[(5α,7α)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]ethanone (EC: 239-393-0)
Hazard Classes and CategoriesAcute Tox. 3 (95.2%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS08,GHS07
- Hazard statements
- H332-H334-H302-H317-H315-H319
- REACH Registrations
- Active
- Precautionary statements
- P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P261-P285-P304+P341-P342+P311-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Applications
UsesThevinone can be used as reactant/reagent in sequential N-oxidation and N-demethylation and method for the N-demethylation of N-Me heterocycles, especially morphinan alkaloids.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
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Compound notes
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