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Molecule
1,3-Dioxolane-4-Carboxylic Acid, 2,2-Dimethyl-, Methyl Ester, (4R)-
CAS: 52373-72-5 · C7H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52373-72-5
- Molecular Formula
- C7H12O4
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
52373-72-5
SMILES
COC(=O)[C@H]1COC(C)(C)O1
InChI Key
DOWWCCDWPKGNGX-RXMQYKEDSA-N
InChI
InChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/t5-/m1/s1
Names and Synonyms
- 1,3-Dioxolane-4-Carboxylic Acid, 2,2-Dimethyl-, Methyl Ester, (4R)- Systematic Name
- 1,3-Dioxolane-4-carboxylic acid, 2,2-dimethyl-, methyl ester, (4R)- Synonym
- 1,3-Dioxolane-4-carboxylic acid, 2,2-dimethyl-, methyl ester, (R)- Synonym
- 2,3-O-Isopropylidene-D-glyceric acid methyl ester Synonym
- (4R)-Methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate Synonym
- (R)-2,2-Dimethyl-4-methoxycarbonyl-1,3-dioxolane Synonym
- Methyl (4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylate Synonym
- (R)-(+)-2,2-Dimethyl-1,3-dioxolane-4-carboxylic acid methyl ester Synonym
- 2,2-Dimethyl-(4R)-1,3-dioxolane-4-carboxylic acid methyl ester Synonym
- Methyl (R)-2,2-dimethyl-1,3-dioxolane-4-carboxylate Synonym
- Methyl (R)-(+)-2,2-dimethyl-1,3-dioxolane-4-carboxylate Synonym
- Methyl (R)-2,2-dimethyl-1,3-dioxalane-4-carboxylate Synonym
- Methyl (2R)-5,5-dimethyl-4,6-dioxolane-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.16899999999998 g/mol | RDKit | |
| 160.169 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1OC(OC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/t5-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DOWWCCDWPKGNGX-RXMQYKEDSA-N | CAS Common Chemistry |
| Name | 1,3-Dioxolane-4-carboxylic acid, 2,2-dimethyl-, methyl ester, (4R)- | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 0.31089999999999973 | RDKit |
| 0.3109 | RDKit | |
| Molar Refractivity | 36.919999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 160.073558864 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
160
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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.
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MW = 160.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O4.
