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Molecule
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
Identifiers
CAS Registry Number
29307-03-7
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 Key
JMUOPRSXUVOHFE-MCYOVBASSA-N
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
Names and Synonyms
- Deoxyelephantopin Synonym
- 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 Synonym
- Germacra-1(10),4,11(13)-triene-12,14-dioic acid, 2β,6α,8α-trihydroxy-, 12,6:14,2-dilactone, methacrylate, (E)- Synonym
- 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*)]- Synonym
- Methacrylic acid, 8-ester with 2β,6α,8α-trihydroxygermacra-1(10),4,11(13)-triene-12,14-dioic acid di-γ-lactone, (E)- Synonym
- 7H-9,6-Methenofuro[2,3-f]oxacycloundecin, 2-propenoic acid deriv. Synonym
- Elephantopin, deoxy- Synonym
- Deoxyelephantopin Synonym
- NSC 259726 Synonym
- 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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.36 g/mol | CAS Common Chemistry |
| 344.3630000000001 g/mol | RDKit | |
| 344.363 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 |
| 2.164 | RDKit | |
| Molar Refractivity | 88.15800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4211 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 344.12598835999995 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 |
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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 = 344.36 g/mol. Edit any field — others recompute live.
