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1,2:5,6-Bis-O-(1-Methylethylidene)-Α-D-Ribo-Hexofuranos-3-Ulose
CAS: 2847-00-9 | C12H18O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2847-00-9
Molecular Formula:
C12H18O6
Molecular Mass:
258.27 g/mol
Names and Synonyms:
1,2:5,6-Bis-O-(1-Methylethylidene)-Α-D-Ribo-Hexofuranos-3-Ulose
α-D-ribo-Hexofuranos-3-ulose, 1,2:5,6-bis-O-(1-methylethylidene)-
D-ribo-Hexofuranos-3-ulose, 1,2:5,6-di-O-isopropylidene-, α-
D-ribo-Hexofuranos-3-ulose, 1,2:5,6-di-O-isopropylidene-
Furo[2,3-d]-1,3-dioxole, α-D-ribo-hexofuranos-3-ulose deriv.
1,2:5,6-Bis-O-(1-methylethylidene)-α-D-ribo-hexofuranos-3-ulose
1,2:5,6-Di-O-isopropylidene-α-D-ribo-hexofuranos-3-ulose
1,2:5,6-Di-O-isopropylidene-α-D-ribohexofuran-3-ulose
Identifiers:
SMILES:
CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)C(=O)[C@H]2O1
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
Key Properties
Boiling Point
97 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
37-40 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.27 g/mol | CAS Common Chemistry |
| 258.110338296 g/mol | RDKit | |
| Boiling Point | 97 °C @ Press: 0.01 Torr | 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 |
| Molar Refractivity | 58.60900000000004 | RDKit |
