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Molecule
Bicuculline
CAS: 485-49-4 · C20H17NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 485-49-4
- Molecular Formula
- C20H17NO6
- Molecular Mass
- 367.36 g/mol
Identifiers
CAS Registry Number
485-49-4
SMILES
CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
InChI Key
IYGYMKDQCDOMRE-ZWKOTPCHSA-N
InChI
InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
Names and Synonyms
- Bicuculline Synonym
- Furo[3,4-e]-1,3-benzodioxol-8(6H)-one, 6-[(5S)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, (6R)- Synonym
- Bicuculline Synonym
- Furo[3,4-e]-1,3-benzodioxol-8(6H)-one, 6-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [R-(R*,S*)]- Synonym
- 1,3-Dioxolo[4,5-g]isoquinoline, furo[3,4-e]-1,3-benzodioxol-8(6H)-one deriv. Synonym
- (6R)-6-[(5S)-5,6,7,8-Tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]furo[3,4-e]-1,3-benzodioxol-8(6H)-one Synonym
- Bicucullin Synonym
- d-Bicuculline Synonym
- (+)-Bicuculline Synonym
- Bucuculline Synonym
- NSC 32192 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.36 g/mol | CAS Common Chemistry |
| 367.3570000000002 g/mol | RDKit | |
| 367.357 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C2=CC=C3OCOC3=C12)C4C5=CC=6OCOC6C=C5CCN4C | CAS Common Chemistry |
| InChI | InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IYGYMKDQCDOMRE-ZWKOTPCHSA-N | CAS Common Chemistry |
| Melting Point | 194 °C | CAS Common Chemistry |
| Name | Bicuculline | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.46000000000001 Ų | RDKit |
| 66.46 Ų | RDKit | |
| 66.23 Ų | chempirical lib | |
| LogP | 2.5846999999999998 | RDKit |
| 2.5847 | RDKit | |
| Molar Refractivity | 92.36150000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 367.10558726399995 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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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.
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MW = 367.36 g/mol. Edit any field — others recompute live.
