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Molecule
1,1-Dimethylethyl 2,4-Dideoxy-3,5-O-(1-Methylethylidene)-D-Erythro-Hexonate
CAS: 124655-09-0 · C13H24O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 124655-09-0
- Molecular Formula
- C13H24O5
- Molecular Mass
- 260.33 g/mol
Identifiers
CAS Registry Number
124655-09-0
SMILES
CC(C)(C)OC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1
InChI Key
CFRUAOXMCVQMFP-ZJUUUORDSA-N
InChI
InChI=1S/C13H24O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10,14H,6-8H2,1-5H3/t9-,10+/m1/s1
Names and Synonyms
- 1,1-Dimethylethyl 2,4-Dideoxy-3,5-O-(1-Methylethylidene)-D-Erythro-Hexonate Systematic Name
- D-erythro-Hexonic acid, 2,4-dideoxy-3,5-O-(1-methylethylidene)-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 2,4-dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonate Synonym
- 2-[(4R,6S)-6-(Hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid tert-butyl ester Synonym
- (6S-Hydroxymethyl-2,2-dimethyl-[1,3]dioxan-4R-yl)acetic acid tert-butyl ester Synonym
- ((4R,6S)-6-Hydroxymethyl-2,2-dimethyl-[1,3]dioxan-4-yl)acetic acid tert-butyl ester Synonym
- tert-Butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl)acetate Synonym
- tert-Butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl[1,3]dioxan-4-yl]acetate Synonym
- tert-Butyl 2-[(4R,6S)-2,2-dimethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.33 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)CC1OC(OC(CO)C1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H24O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10,14H,6-8H2,1-5H3/t9-,10+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CFRUAOXMCVQMFP-ZJUUUORDSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 2,4-dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.99000000000001 Ų | RDKit |
| 64.99 Ų | RDKit | |
| LogP | 1.6206999999999996 | RDKit |
| 1.6207 | RDKit | |
| Molar Refractivity | 65.98980000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 260.16237386800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 260.33 g/mol. Edit any field — others recompute live.
