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Molecule
Dicentrine
CAS: 517-66-8 · C20H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 517-66-8
- Molecular Formula
- C20H21NO4
- Molecular Mass
- 339.39 g/mol
Identifiers
CAS Registry Number
517-66-8
SMILES
COc1cc2c(cc1OC)-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3
InChI Key
YJWBWQWUHVXPNC-AWEZNQCLSA-N
InChI
InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1
Names and Synonyms
- Dicentrine Common Name
- 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (7aS)- Synonym
- 6aα-Aporphine, 9,10-dimethoxy-1,2-(methylenedioxy)- Synonym
- Dicentrine Synonym
- 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7,7a,8-tetrahydro-10,11-dimethoxy-7-methyl-, (S)- Synonym
- (7aS)-6,7,7a,8-Tetrahydro-10,11-dimethoxy-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline Synonym
- Eximine Synonym
- 9,10-Dimethoxy-1,2-(methylenedioxy)-6aα-aporphine Synonym
- 1,2-(Methylenedioxy)-9,10-dimethoxy-6aα-aporphine Synonym
- O,N-Dimethyllitseferine Synonym
- (+)-Dicentrine Synonym
- d-Dicentrine Synonym
- S-(+)-Dicentrine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.39 g/mol | CAS Common Chemistry |
| 339.39100000000013 g/mol | RDKit | |
| 339.391 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dicentrine | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=C2C=3C=4OCOC4C=C5C3C(N(C)CC5)CC2=CC1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YJWBWQWUHVXPNC-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C | CAS Common Chemistry |
| Name | (+)-Dicentrine | CAS Common Chemistry |
| Dicentrine | CAS Common Chemistry | |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.160000000000004 Ų | RDKit |
| 40.16 Ų | RDKit | |
| 39.93 Ų | chempirical lib | |
| LogP | 3.1846000000000023 | RDKit |
| 3.1846 | RDKit | |
| 3.16 | chempirical lib | |
| Molar Refractivity | 93.88400000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 339.147058152 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
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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.
External Resources
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MW = 339.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H21NO4.
