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Monocrotaline
CAS: 315-22-0 | C16H23NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
315-22-0
Molecular Formula:
C16H23NO6
Molecular Mass:
325.36 g/mol
Names and Synonyms:
Monocrotaline
2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR,13bR)-
20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13α,14α)-
Monocrotaline
2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine, 20-norcrotalanan-11,15-dione deriv.
(3R,4R,5R,13aR,13bR)-4,5,8,10,12,13,13a,13b-Octahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione
Monocrotalin
(-)-Monocrotaline
2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-, [3R-(3R*,4R*,5R*,13aR*,13bR*)]-
NSC 28693
Identifiers:
SMILES:
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
InChI:
InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
Key Properties
Melting Point
197-198 °C (decomp)
CAS Common Chemistry
Density
1.35 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.36 g/mol | CAS Common Chemistry |
| 325.361 g/mol | RDKit | |
| 325.152537456 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.35 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC2CCN3CC=C(COC(=O)C(O)(C)C(O)(C)C1C)C32 | CAS Common Chemistry |
| InChI | InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QVCMHGGNRFRMAD-XFGHUUIASA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C (decomp) | CAS Common Chemistry |
| Name | Monocrotaline | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 96.3 Ų | RDKit |
| LogP | -0.3925999999999994 | RDKit |
| Molar Refractivity | 79.31160000000003 | RDKit |
