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Molecule
Dihydroberberine
CAS: 483-15-8 · C20H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 483-15-8
- Molecular Formula
- C20H19NO4
- Molecular Mass
- 337.38 g/mol
Identifiers
CAS Registry Number
483-15-8
SMILES
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1=C2)OCO4
InChI Key
FZAGOOYMTPGPGF-UHFFFAOYSA-N
InChI
InChI=1S/C20H19NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-9H,5-6,10-11H2,1-2H3
Names and Synonyms
- Dihydroberberine Synonym
- 6H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine, 5,8-dihydro-9,10-dimethoxy- Synonym
- Berbine, 13,13a-didehydro-9,10-dimethoxy-2,3-(methylenedioxy)- Synonym
- Berberine, dihydro- Synonym
- 5,8-Dihydro-9,10-dimethoxy-6H-benzo[g]-1,3-benzodioxolo[5,6-a]quinolizine Synonym
- Dihydroberberine Synonym
- 7,8-Dihydroberberine Synonym
- Dihydroumbellatine Synonym
- NSC 331264 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.38 g/mol | CAS Common Chemistry |
| 337.37500000000006 g/mol | RDKit | |
| 337.375 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC=2C=C3C4=CC=5OCOC5C=C4CCN3CC2C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H19NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-9H,5-6,10-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FZAGOOYMTPGPGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223-224 °C (decomp) | CAS Common Chemistry |
| Name | Dihydroberberine | 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 | 3.3023000000000025 | RDKit |
| 3.3023 | RDKit | |
| Molar Refractivity | 94.09600000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 337.131408088 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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140
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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.
External Resources
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MW = 337.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H19NO4.
