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Deoxyelephantopin
CAS: 29307-03-7 | C19H20O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29307-03-7
Molecular Formula:
C19H20O6
Molecular Mass:
344.36 g/mol
Names and Synonyms:
Deoxyelephantopin
2-Propenoic acid, 2-methyl-, (3aR,4S,9R,11E,12aR)-2,3,3a,4,5,9,10,12a-octahydro-11-methyl-3-methylene-2,7-dioxo-7H-9,6-methenofuro[2,3-f]oxacycloundecin-4-yl ester
Germacra-1(10),4,11(13)-triene-12,14-dioic acid, 2β,6α,8α-trihydroxy-, 12,6:14,2-dilactone, methacrylate, (E)-
2-Propenoic acid, 2-methyl-, 2,3,3a,4,5,9,10,12a-octahydro-11-methyl-3-methylene-2,7-dioxo-7H-9,6-methenofuro[2,3-f]oxacycloundecin-4-yl ester, [3aR-(3aR*,4S*,9R*,11E,12aR*)]-
Methacrylic acid, 8-ester with 2β,6α,8α-trihydroxygermacra-1(10),4,11(13)-triene-12,14-dioic acid di-γ-lactone, (E)-
7H-9,6-Methenofuro[2,3-f]oxacycloundecin, 2-propenoic acid deriv.
Elephantopin, deoxy-
Deoxyelephantopin
NSC 259726
11-Methyl-3-methylene-2,7-dioxo-3,3a,4,5,7,9,10,12a-octahydro-2H-6,9-(metheno)furo[2,3-f][1]oxacycloundecin-4-yl methacrylate
Identifiers:
SMILES:
C=C(C)C(=O)O[C@H]1CC2=C[C@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O
InChI:
InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14+,15-,16-/m0/s1
Key Properties
Melting Point
198-200 °C
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 | 344.36 g/mol | CAS Common Chemistry |
| 344.3630000000001 g/mol | RDKit | |
| 344.12598835999995 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2=CC(OC2=O)CC(=CC3OC(=O)C(=C)C31)C)C(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14+,15-,16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JMUOPRSXUVOHFE-MCYOVBASSA-N | CAS Common Chemistry |
| Melting Point | 198-200 °C | CAS Common Chemistry |
| Name | Deoxyelephantopin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 2.1639999999999997 | RDKit |
| Molar Refractivity | 88.15800000000003 | RDKit |
