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Molecule
1H-[1,3]Dioxolo[4,5-J]Pyrrolo[3,2,1-De]Phenanthridine-1,2-Diol, 2,4,5,7,12B,12C-Hexahydro-, Hydrochloride (1:1), (1S,2S,12Bs,12Cs)-
CAS: 2188-68-3 · C16H18ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2188-68-3
- Molecular Formula
- C16H18ClNO4
- Molecular Mass
- 323.78 g/mol
Identifiers
CAS Registry Number
2188-68-3
SMILES
Cl.O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4
InChI Key
VUVNTYCHKZBOMV-NVJKKXITSA-N
InChI
InChI=1S/C16H17NO4.ClH/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19;/h3-5,11,14-16,18-19H,1-2,6-7H2;1H/t11-,14-,15+,16+;/m0./s1
Names and Synonyms
- 1H-[1,3]Dioxolo[4,5-J]Pyrrolo[3,2,1-De]Phenanthridine-1,2-Diol, 2,4,5,7,12B,12C-Hexahydro-, Hydrochloride (1:1), (1S,2S,12Bs,12Cs)- Synonym
- 1H-[1,3]Dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol, 2,4,5,7,12b,12c-hexahydro-, hydrochloride (1:1), (1S,2S,12bS,12cS)- Synonym
- Lycoran-1α,2β-diol, 3,3a-didehydro-, hydrochloride Synonym
- 1H-[1,3]Dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol, 2,4,5,7,12b,12c-hexahydro-, hydrochloride, (1S,2S,12bS,12cS)- Synonym
- Galanthan-1,2-diol, 3,12-didehydro-9,10-[methylenebis(oxy)]-, hydrochloride, (1α,2β)- Synonym
- Lycorine hydrochloride Synonym
- Licorin hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.78 g/mol | CAS Common Chemistry |
| 323.77600000000007 g/mol | RDKit | |
| 323.776 g/mol | RDKit | |
| 323.773 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC1C=C2CCN3CC4=CC=5OCOC5C=C4C(C1O)C23 | CAS Common Chemistry |
| InChI | InChI=1S/C16H17NO4.ClH/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19;/h3-5,11,14-16,18-19H,1-2,6-7H2;1H/t11-,14-,15+,16+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VUVNTYCHKZBOMV-NVJKKXITSA-N | CAS Common Chemistry |
| Melting Point | 206 °C | CAS Common Chemistry |
| Name | 1H-[1,3]Dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol, 2,4,5,7,12b,12c-hexahydro-, hydrochloride (1:1), (1S,2S,12bS,12cS)- | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.16000000000001 Ų | RDKit |
| 62.16 Ų | RDKit | |
| 61.93 Ų | chempirical lib | |
| LogP | 1.1703999999999997 | RDKit |
| 1.1704 | RDKit | |
| Molar Refractivity | 81.46560000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 323.0924357359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 323.78 g/mol. Edit any field — others recompute live.
