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Molecule
(-)-Hydrastine
CAS: 118-08-1 · C21H21NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118-08-1
- Molecular Formula
- C21H21NO6
- Molecular Mass
- 383.40 g/mol
Identifiers
CAS Registry Number
118-08-1
SMILES
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3
InChI Key
JZUTXVTYJDCMDU-MOPGFXCFSA-N
InChI
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1
Names and Synonyms
- (-)-Hydrastine Synonym
- 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, (3S)- Synonym
- Hydrastine Synonym
- 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S-(R*,S*)]- Synonym
- 1,3-Dioxolo[4,5-g]isoquinoline, 1(3H)-isobenzofuranone deriv. Synonym
- (3S)-6,7-Dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-1(3H)-isobenzofuranone Synonym
- β-Hydrastine Synonym
- (-)-β-Hydrastine Synonym
- l-Hydrastine Synonym
- (-)-Hydrastine Synonym
- (1R,9S)-β-Hydrastine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.40 g/mol | CAS Common Chemistry |
| 383.4000000000002 g/mol | RDKit | |
| 383.4 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C2=CC=C(OC)C(OC)=C12)C3C4=CC=5OCOC5C=C4CCN3C | CAS Common Chemistry |
| InChI | InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JZUTXVTYJDCMDU-MOPGFXCFSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | (-)-Hydrastine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.46000000000001 Ų | RDKit |
| 66.46 Ų | RDKit | |
| 66.23 Ų | chempirical lib | |
| LogP | 2.8732000000000015 | RDKit |
| 2.8732 | RDKit | |
| 2.67 | chempirical lib | |
| Molar Refractivity | 99.34250000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 383.136887392 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 |
|---|
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 = 383.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H21NO6.
