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Molecule
Sinomenine
CAS: 115-53-7 · C19H23NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115-53-7
- Molecular Formula
- C19H23NO4
- Molecular Mass
- 329.40 g/mol
Identifiers
CAS Registry Number
115-53-7
SMILES
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O
InChI Key
INYYVPJSBIVGPH-QHRIQVFBSA-N
InChI
InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1
Names and Synonyms
- Sinomenine Synonym
- Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-, (9α,13α,14α)- Synonym
- Sinomenine Synonym
- 9α,13α,14α-Morphinan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl- Synonym
- (9α,13α,14α)-7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one Synonym
- Cucoline Synonym
- Kukoline Synonym
- Sinomenin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.40 g/mol | CAS Common Chemistry |
| 329.39600000000013 g/mol | RDKit | |
| 329.396 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC)=CC2C3N(C)CCC2(C4=C(O)C(OC)=CC=C4C3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=INYYVPJSBIVGPH-QHRIQVFBSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | Sinomenine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.0 Ų | RDKit |
| 58.77 Ų | chempirical lib | |
| LogP | 2.0180999999999996 | RDKit |
| 2.0181 | RDKit | |
| Molar Refractivity | 89.28180000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 329.162708216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 329.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H23NO4.
