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Molecule
(2S)-1,1,2-Triphenyl-1,2-Ethanediol
CAS: 108998-83-0 · C20H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 108998-83-0
- Molecular Formula
- C20H18O2
- Molecular Mass
- 290.36 g/mol
Identifiers
CAS Registry Number
108998-83-0
SMILES
O[C@@H](c1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChI Key
GWVWUZJOQHWMFB-IBGZPJMESA-N
InChI
InChI=1S/C20H18O2/c21-19(16-10-4-1-5-11-16)20(22,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19,21-22H/t19-/m0/s1
Names and Synonyms
- (2S)-1,1,2-Triphenyl-1,2-Ethanediol Synonym
- 1,2-Ethanediol, 1,1,2-triphenyl-, (2S)- Synonym
- 1,2-Ethanediol, 1,1,2-triphenyl-, (S)- Synonym
- (2S)-1,1,2-Triphenyl-1,2-ethanediol Synonym
- (S)-1,1,2-Triphenyl-1,2-ethanediol Synonym
- (2S)-1,1,2-Triphenylethane-1,2-diol Synonym
- 1,2-Ethanediol 1,1,2-triphenyl-, (2S)- Synonym
- (S)-(-)-1,1,2-Triphenyl-1,2-ethanediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.36 g/mol | CAS Common Chemistry |
| 290.362 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=CC=CC1)C(O)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O2/c21-19(16-10-4-1-5-11-16)20(22,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19,21-22H/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GWVWUZJOQHWMFB-IBGZPJMESA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | (2S)-1,1,2-Triphenyl-1,2-ethanediol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.656100000000002 | RDKit |
| 3.6561 | RDKit | |
| 3.52 | chempirical lib | |
| Molar Refractivity | 87.28460000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 290.130679816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 290.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H18O2.
