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Molecule
(Βr)-2-Methoxy-Β-[(Tetrahydro-2H-Pyran-4-Yl)Oxy]Benzeneethanol
CAS: 1434652-66-0 · C14H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1434652-66-0
- Molecular Formula
- C14H20O4
- Molecular Mass
- 252.31 g/mol
Identifiers
CAS Registry Number
1434652-66-0
SMILES
COc1ccccc1[C@H](CO)OC1CCOCC1
InChI Key
DBNLRXIWDMHQDJ-AWEZNQCLSA-N
InChI
InChI=1S/C14H20O4/c1-16-13-5-3-2-4-12(13)14(10-15)18-11-6-8-17-9-7-11/h2-5,11,14-15H,6-10H2,1H3/t14-/m0/s1
Names and Synonyms
- (Βr)-2-Methoxy-Β-[(Tetrahydro-2H-Pyran-4-Yl)Oxy]Benzeneethanol Systematic Name
- Benzeneethanol, 2-methoxy-β-[(tetrahydro-2H-pyran-4-yl)oxy]-, (βR)- Synonym
- (βR)-2-Methoxy-β-[(tetrahydro-2H-pyran-4-yl)oxy]benzeneethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.31 g/mol | CAS Common Chemistry |
| 252.30999999999992 g/mol | RDKit | |
| Canonical SMILES | OCC(OC1CCOCC1)C=2C=CC=CC2OC | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O4/c1-16-13-5-3-2-4-12(13)14(10-15)18-11-6-8-17-9-7-11/h2-5,11,14-15H,6-10H2,1H3/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DBNLRXIWDMHQDJ-AWEZNQCLSA-N | CAS Common Chemistry |
| Name | (βR)-2-Methoxy-β-[(tetrahydro-2H-pyran-4-yl)oxy]benzeneethanol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.92 Ų | RDKit |
| LogP | 1.9241999999999997 | RDKit |
| 1.9242 | RDKit | |
| Molar Refractivity | 67.74680000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 252.13615912 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.
External Resources
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MW = 252.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20O4.
