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Molecule
1,2:5,6-Bis-O-(1-Methylethylidene)-Α-D-Ribo-Hexofuranos-3-Ulose
CAS: 2847-00-9 · C12H18O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2847-00-9
- Molecular Formula
- C12H18O6
- Molecular Mass
- 258.27 g/mol
Identifiers
CAS Registry Number
2847-00-9
SMILES
CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)C(=O)[C@H]2O1
InChI Key
QSRFRZJIRAOQSJ-PEBGCTIMSA-N
InChI
InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6,8-10H,5H2,1-4H3/t6-,8-,9-,10-/m1/s1
Names and Synonyms
- 1,2:5,6-Bis-O-(1-Methylethylidene)-Α-D-Ribo-Hexofuranos-3-Ulose Systematic Name
- α-D-ribo-Hexofuranos-3-ulose, 1,2:5,6-bis-O-(1-methylethylidene)- Synonym
- D-ribo-Hexofuranos-3-ulose, 1,2:5,6-di-O-isopropylidene-, α- Synonym
- D-ribo-Hexofuranos-3-ulose, 1,2:5,6-di-O-isopropylidene- Synonym
- Furo[2,3-d]-1,3-dioxole, α-D-ribo-hexofuranos-3-ulose deriv. Synonym
- 1,2:5,6-Bis-O-(1-methylethylidene)-α-D-ribo-hexofuranos-3-ulose Synonym
- 1,2:5,6-Di-O-isopropylidene-α-D-ribo-hexofuranos-3-ulose Synonym
- 1,2:5,6-Di-O-isopropylidene-α-D-ribohexofuran-3-ulose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.27 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC2OC(OC12)(C)C)C3OC(OC3)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)8-7(13)9-10(15-8)18-12(3,4)17-9/h6,8-10H,5H2,1-4H3/t6-,8-,9-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QSRFRZJIRAOQSJ-PEBGCTIMSA-N | CAS Common Chemistry |
| Melting Point | 37-40 °C | CAS Common Chemistry |
| Name | 1,2:5,6-Bis-O-(1-methylethylidene)-α-D-ribo-hexofuranos-3-ulose | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.22 Ų | RDKit |
| LogP | 0.5833999999999999 | RDKit |
| 0.5834 | RDKit | |
| Molar Refractivity | 58.60900000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 258.110338296 g/mol | RDKit |
| Boiling Point | 97 °C @ 0.01 Torr | CAS Common Chemistry |
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.
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MW = 258.27 g/mol. Edit any field — others recompute live.
