Back to Search
Zeylenone
CAS: 193410-84-3 | C21H18O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
193410-84-3
Molecular Formula:
C21H18O7
Molecular Mass:
382.37 g/mol
Names and Synonyms:
Zeylenone
2-Cyclohexen-1-one, 4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-, (4R,5S,6S)-
2-Cyclohexen-1-one, 4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-, [4R-(4α,5β,6β)]-
(4R,5S,6S)-4-(Benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-2-cyclohexen-1-one
Zeylenone
Tonkinenin A
(-)-Zeylenone
Identifiers:
SMILES:
O=C(OC[C@@]1(O)C(=O)C=C[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1
InChI:
InChI=1S/C21H18O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16,18,23,26H,13H2/t16-,18+,21-/m1/s1
Key Properties
Melting Point
150-152 °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 | 382.37 g/mol | CAS Common Chemistry |
| 382.36800000000005 g/mol | RDKit | |
| 382.105252916 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1(O)C(=O)C=CC(OC(=O)C=2C=CC=CC2)C1O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H18O7/c22-17-12-11-16(28-20(25)15-9-5-2-6-10-15)18(23)21(17,26)13-27-19(24)14-7-3-1-4-8-14/h1-12,16,18,23,26H,13H2/t16-,18+,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UUNZIGRBVXAOSR-PLMTUMEDSA-N | CAS Common Chemistry |
| Melting Point | 150-152 °C | CAS Common Chemistry |
| Name | Zeylenone | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 110.13000000000001 Ų | RDKit |
| LogP | 1.2998999999999998 | RDKit |
| Molar Refractivity | 97.4736 | RDKit |
