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Cynaropicrin
CAS: 35730-78-0 | C19H22O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35730-78-0
Molecular Formula:
C19H22O6
Molecular Mass:
346.38 g/mol
Names and Synonyms:
Cynaropicrin
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno[4,5-b]furan-4-yl ester
2-Propenoic acid, 2-(hydroxymethyl)-, dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno[4,5-b]furan-4-yl ester, [3aR-(3aα,4α,6aα,8β,9aα,9bβ)]-
Cynaropicrin
Azuleno[4,5-b]furan, 2-propenoic acid deriv.
Cynaropikrin
Identifiers:
SMILES:
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21
InChI:
InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/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 | 346.38 g/mol | CAS Common Chemistry |
| 346.3790000000001 g/mol | RDKit | |
| 346.14163842399995 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC(=C)C2CC(O)C(=C)C2C3OC(=O)C(=C)C13)C(=C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KHSCYOFDKADJDJ-NQLMQOPMSA-N | CAS Common Chemistry |
| Name | Cynaropicrin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.06 Ų | RDKit |
| LogP | 1.0575999999999999 | RDKit |
| Molar Refractivity | 89.11660000000003 | RDKit |
