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Tussilagone
CAS: 104012-37-5 | C23H34O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104012-37-5
Molecular Formula:
C23H34O5
Molecular Mass:
390.52 g/mol
Names and Synonyms:
Tussilagone
2-Pentenoic acid, 3-methyl-, (1S,3aR,5R,7S,7aS)-1-[(1R)-1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, (2E)-
2-Pentenoic acid, 3-methyl-, 1-[1-(acetyloxy)ethyl]octahydro-4-methylene-7-(1-methylethyl)-2-oxo-1H-inden-5-yl ester, [1S-[1α(S*),3aβ,5β(E),7α,7aα]]-
L 652469
Tussilagone
Identifiers:
SMILES:
C=C1[C@H](OC(=O)/C=C(C)CC)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12
InChI:
InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17+,18+,20-,22+,23+/m1/s1
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 | 390.52 g/mol | CAS Common Chemistry |
| 390.52000000000015 g/mol | RDKit | |
| 390.2406241879999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(=C)C2CC(=O)C(C(OC(=O)C)C)C2C(C1)C(C)C)C=C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17+,18+,20-,22+,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CFUPNMDNSQIWBB-UUVDBSHOSA-N | CAS Common Chemistry |
| Name | Tussilagone | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 4.259600000000003 | RDKit |
| Molar Refractivity | 107.33500000000006 | RDKit |
