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Molecule
Koumine
CAS: 1358-76-5 · C20H22N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1358-76-5
- Molecular Formula
- C20H22N2O
- Molecular Mass
- 306.41 g/mol
Identifiers
CAS Registry Number
1358-76-5
SMILES
C=C[C@@]12CN(C)[C@H]3C[C@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1
InChI Key
VTLYEMHGPMGUOT-SQMWYMQWSA-N
InChI
InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17+,19-,20-/m0/s1
Names and Synonyms
- Koumine Common Name
- 6,4-(Epoxymethano)-3,11b-methano-11bH-pyrido[4,3-c]carbazole, 11c-ethenyl-1,2,3,4,4a,5,6,11c-octahydro-2-methyl-, (3S,4S,4aR,6R,11bS,11cS)- Synonym
- Koumine Synonym
- 7,20(2H,19H)-Cyclovobasan, 1,2,18,19-tetradehydro-3,17-epoxy-, (3R,7α,20α)- Synonym
- 6,4-(Epoxymethano)-3,11b-methano-11bH-pyrido[4,3-c]carbazole, 7,20(2H,19H)-cyclovobasan deriv. Synonym
- (3S,4S,4aR,6R,11bS,11cS)-11c-Ethenyl-1,2,3,4,4a,5,6,11c-octahydro-2-methyl-6,4-(epoxymethano)-3,11b-methano-11bH-pyrido[4,3-c]carbazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.41 g/mol | CAS Common Chemistry |
| 306.40900000000005 g/mol | RDKit | |
| 306.409 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC=CC2C34C1C5OCC6C(N(C)CC3(C=C)C6C5)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17+,19-,20-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VTLYEMHGPMGUOT-SQMWYMQWSA-N | CAS Common Chemistry |
| Melting Point | 168 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | Koumine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.83 Ų | RDKit |
| 24.6 Ų | chempirical lib | |
| LogP | 2.935500000000001 | RDKit |
| 2.9355 | RDKit | |
| Molar Refractivity | 90.21700000000006 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.55 | RDKit |
| Exact Mass | 306.17321332399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 306.41 g/mol. Edit any field — others recompute live.
