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Molecule
Β-D-Ribofuranoside, Methyl 2,3-O-(1-Methylethylidene)-, 5-(4-Methylbenzenesulfonate)
CAS: 4137-56-8 · C16H22O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4137-56-8
- Molecular Formula
- C16H22O7S
- Molecular Mass
- 358.41 g/mol
Identifiers
CAS Registry Number
4137-56-8
SMILES
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H]2OC(C)(C)O[C@@H]12
InChI Key
IAPMZKRZMYQZSW-KBUPBQIOSA-N
InChI
InChI=1S/C16H22O7S/c1-10-5-7-11(8-6-10)24(17,18)20-9-12-13-14(15(19-4)21-12)23-16(2,3)22-13/h5-8,12-15H,9H2,1-4H3/t12-,13-,14-,15-/m1/s1
Names and Synonyms
- Β-D-Ribofuranoside, Methyl 2,3-O-(1-Methylethylidene)-, 5-(4-Methylbenzenesulfonate) Systematic Name
- β-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate) Synonym
- Ribofuranoside, methyl 2,3-O-isopropylidene-, p-toluenesulfonate, β-D- Synonym
- β-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 4-methylbenzenesulfonate Synonym
- Ribofuranoside, methyl 2,3-O-isopropylidene-, p-toluenesulfonate Synonym
- Furo[3,4-d]-1,3-dioxole, β-D-ribofuranoside deriv. Synonym
- Methyl 2,3-O-isopropylidene-5-O-p-tolylsulfonyl-β-D-ribofuranoside Synonym
- Methyl 2,3-O-isopropylidene-5-O-tosyl-β-D-ribofuranoside Synonym
- Methyl 2,3-O-isopropylidene-5-O-tosyl-D-ribonucleoside Synonym
- NSC 85192 Synonym
- Methyl 2,3-O-isopropylidene-5-O-β-toluenesulfonyl-β-D-ribofuranoside Synonym
- Methyl 2,3-O-isopropylidene-5-O-p-toluenesulfonyl-β-D-ribofuranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.41 g/mol | CAS Common Chemistry |
| 358.4120000000001 g/mol | RDKit | |
| 358.412 g/mol | RDKit | |
| 358.405 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OCC1OC(OC)C2OC(OC12)(C)C)C3=CC=C(C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O7S/c1-10-5-7-11(8-6-10)24(17,18)20-9-12-13-14(15(19-4)21-12)23-16(2,3)22-13/h5-8,12-15H,9H2,1-4H3/t12-,13-,14-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IAPMZKRZMYQZSW-KBUPBQIOSA-N | CAS Common Chemistry |
| Melting Point | 82-84 °C | CAS Common Chemistry |
| Name | β-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.29 Ų | RDKit |
| LogP | 1.59172 | RDKit |
| 1.5917 | RDKit | |
| Molar Refractivity | 83.81180000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 358.10862404399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 358.41 g/mol. Edit any field — others recompute live.
