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Molecule
Zeylenone
CAS: 193410-84-3 · C21H18O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 193410-84-3
- Molecular Formula
- C21H18O7
- Molecular Mass
- 382.37 g/mol
Identifiers
CAS Registry Number
193410-84-3
SMILES
O=C(OC[C@@]1(O)C(=O)C=C[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1
InChI Key
UUNZIGRBVXAOSR-PLMTUMEDSA-N
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
Names and Synonyms
- Zeylenone Common Name
- 2-Cyclohexen-1-one, 4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-, (4R,5S,6S)- Synonym
- 2-Cyclohexen-1-one, 4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-, [4R-(4α,5β,6β)]- Synonym
- (4R,5S,6S)-4-(Benzoyloxy)-6-[(benzoyloxy)methyl]-5,6-dihydroxy-2-cyclohexen-1-one Synonym
- Zeylenone Synonym
- Tonkinenin A Synonym
- (-)-Zeylenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 382.37 g/mol | CAS Common Chemistry |
| 382.36800000000005 g/mol | RDKit | |
| 382.368 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 |
| 110.13 Ų | RDKit | |
| LogP | 1.2998999999999998 | RDKit |
| 1.2999 | RDKit | |
| Molar Refractivity | 97.4736 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 382.105252916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 382.37 g/mol. Edit any field — others recompute live.
