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Zeylenol
CAS: 78804-17-8 | C21H20O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78804-17-8
Molecular Formula:
C21H20O7
Molecular Mass:
384.38 g/mol
Names and Synonyms:
Zeylenol
5-Cyclohexene-1,2,3,4-tetrol, 2-[(benzoyloxy)methyl]-, 4-benzoate, (1S,2R,3S,4R)-
5-Cyclohexene-1,2,3,4-tetrol, 2-[(benzoyloxy)methyl]-, 4-benzoate, [1S-(1α,2β,3β,4α)]-
Zeylenol
(-)-Zeylenol
Identifiers:
SMILES:
O=C(OC[C@@]1(O)[C@@H](O)C=C[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1
InChI:
InChI=1S/C21H20O7/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/h1-12,16-18,22-23,26H,13H2/t16-,17+,18+,21-/m1/s1
Key Properties
Melting Point
131-132 °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 | 384.38 g/mol | CAS Common Chemistry |
| 384.38400000000007 g/mol | RDKit | |
| 384.12090298 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/C21H20O7/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/h1-12,16-18,22-23,26H,13H2/t16-,17+,18+,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AWCUZBLYCWUTRL-OEMYIYORSA-N | CAS Common Chemistry |
| Melting Point | 131-132 °C | CAS Common Chemistry |
| Name | Zeylenol | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 113.29 Ų | RDKit |
| LogP | 1.0917000000000001 | RDKit |
| Molar Refractivity | 98.47340000000001 | RDKit |
