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Molecule
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
Identifiers
CAS Registry Number
78804-17-8
SMILES
O=C(OC[C@@]1(O)[C@@H](O)C=C[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1
InChI Key
AWCUZBLYCWUTRL-OEMYIYORSA-N
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
Names and Synonyms
- Zeylenol Common Name
- 5-Cyclohexene-1,2,3,4-tetrol, 2-[(benzoyloxy)methyl]-, 4-benzoate, (1S,2R,3S,4R)- Synonym
- 5-Cyclohexene-1,2,3,4-tetrol, 2-[(benzoyloxy)methyl]-, 4-benzoate, [1S-(1α,2β,3β,4α)]- Synonym
- Zeylenol Synonym
- (-)-Zeylenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.38 g/mol | CAS Common Chemistry |
| 384.38400000000007 g/mol | RDKit | |
| 384.384 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 |
| 1.0917 | RDKit | |
| Molar Refractivity | 98.47340000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 384.12090298 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 384.38 g/mol. Edit any field — others recompute live.
