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Molecule
Erythraline
CAS: 466-77-3 · C18H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 466-77-3
- Molecular Formula
- C18H19NO3
- Molecular Mass
- 297.35 g/mol
Identifiers
CAS Registry Number
466-77-3
SMILES
CO[C@H]1C=CC2=CCN3CCc4cc5c(cc4[C@]23C1)OCO5
InChI Key
TVOFUERNMZTYRM-KSSFIOAISA-N
InChI
InChI=1S/C18H19NO3/c1-20-14-3-2-13-5-7-19-6-4-12-8-16-17(22-11-21-16)9-15(12)18(13,19)10-14/h2-3,5,8-9,14H,4,6-7,10-11H2,1H3/t14-,18-/m0/s1
Names and Synonyms
- Erythraline Common Name
- Erythrinan, 1,2,6,7-tetradehydro-3-methoxy-15,16-[methylenebis(oxy)]-, (3β)- Synonym
- Erythraline Synonym
- 1H-[1,3]Dioxolo[4,5-g]indolo[7a,1-a]isoquinoline, erythrinan deriv. Synonym
- (3β)-1,2,6,7-Tetradehydro-3-methoxy-15,16-[methylenebis(oxy)]erythrinan Synonym
- (+)-Erythraline Synonym
- Erythralin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.35 g/mol | CAS Common Chemistry |
| 297.35400000000004 g/mol | RDKit | |
| 297.354 g/mol | RDKit | |
| Canonical SMILES | O1C=2C=C3C(=CC2OC1)C45C(C=CC(OC)C4)=CCN5CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NO3/c1-20-14-3-2-13-5-7-19-6-4-12-8-16-17(22-11-21-16)9-15(12)18(13,19)10-14/h2-3,5,8-9,14H,4,6-7,10-11H2,1H3/t14-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TVOFUERNMZTYRM-KSSFIOAISA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C | CAS Common Chemistry |
| Name | Erythraline | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.930000000000003 Ų | RDKit |
| 30.93 Ų | RDKit | |
| 30.7 Ų | chempirical lib | |
| LogP | 2.3836000000000004 | RDKit |
| 2.3836 | RDKit | |
| Molar Refractivity | 82.15700000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 297.136493468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 297.35 g/mol. Edit any field — others recompute live.
