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Molecule
(+)-Glaucine
CAS: 475-81-0 · C21H25NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 475-81-0
- Molecular Formula
- C21H25NO4
- Molecular Mass
- 355.43 g/mol
Identifiers
CAS Registry Number
475-81-0
SMILES
COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChI Key
RUZIUYOSRDWYQF-HNNXBMFYSA-N
InChI
InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1
Names and Synonyms
- (+)-Glaucine Synonym
- 4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2,9,10-tetramethoxy-6-methyl-, (6aS)- Synonym
- Glaucine Synonym
- 6aα-Aporphine, 1,2,9,10-tetramethoxy- Synonym
- 4H-Dibenzo[de,g]quinoline, 5,6,6a,7-tetrahydro-1,2,9,10-tetramethoxy-6-methyl-, (S)- Synonym
- (6aS)-5,6,6a,7-Tetrahydro-1,2,9,10-tetramethoxy-6-methyl-4H-dibenzo[de,g]quinoline Synonym
- d-Glaucine Synonym
- (+)-Glaucine Synonym
- Boldine dimethyl ether Synonym
- Bromcholitin Synonym
- Glauvent Synonym
- S-(+)-Glaucine Synonym
- O,O-Dimethylisoboldine Synonym
- (S)-Glaucine Synonym
- O,O-Dimethylboldine Synonym
- N,O,O′-Trimethyllaurelliptine Synonym
- NSC 34396 Synonym
- (6AS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.43 g/mol | CAS Common Chemistry |
| 355.43400000000014 g/mol | RDKit | |
| 355.434 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=C2C=3C(OC)=C(OC)C=C4C3C(N(C)CC4)CC2=CC1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RUZIUYOSRDWYQF-HNNXBMFYSA-N | CAS Common Chemistry |
| Melting Point | 124-125 °C | CAS Common Chemistry |
| Name | (+)-Glaucine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.160000000000004 Ų | RDKit |
| 40.16 Ų | RDKit | |
| 39.93 Ų | chempirical lib | |
| LogP | 3.4731000000000023 | RDKit |
| 3.4731 | RDKit | |
| 3.8 | chempirical lib | |
| Molar Refractivity | 100.86500000000007 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 355.17835828000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 355.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H25NO4.
