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Molecule
Phenylmethyl Β-L-Arabinopyranoside
CAS: 7473-38-3 · C12H16O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7473-38-3
- Molecular Formula
- C12H16O5
- Molecular Mass
- 240.26 g/mol
Identifiers
CAS Registry Number
7473-38-3
SMILES
O[C@@H]1[C@@H](O)[C@@H](OCc2ccccc2)OC[C@@H]1O
InChI Key
XUGMDBJXWCFLRQ-YFKTTZPYSA-N
InChI
InChI=1S/C12H16O5/c13-9-7-17-12(11(15)10(9)14)16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10-,11+,12-/m0/s1
Names and Synonyms
- Phenylmethyl Β-L-Arabinopyranoside Common Name
- β-L-Arabinopyranoside, phenylmethyl Synonym
- Arabinopyranoside, benzyl, β-L- Synonym
- Phenylmethyl β-L-arabinopyranoside Synonym
- Benzyl β-L-arabinopyranoside Synonym
- NSC 400277 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.26 g/mol | CAS Common Chemistry |
| 240.255 g/mol | RDKit | |
| Canonical SMILES | OC1COC(OCC=2C=CC=CC2)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O5/c13-9-7-17-12(11(15)10(9)14)16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10-,11+,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XUGMDBJXWCFLRQ-YFKTTZPYSA-N | CAS Common Chemistry |
| Melting Point | 172-173 °C | CAS Common Chemistry |
| Name | Phenylmethyl β-L-arabinopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.15 Ų | RDKit |
| LogP | -0.3578000000000003 | RDKit |
| -0.3578 | RDKit | |
| Molar Refractivity | 58.99140000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 240.099773612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
External Resources
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MW = 240.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O5.
