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Molecule
Rel-(1R,2R,3S,4S)-1,2,3,4-Cyclopentanetetracarboxylic Acid
CAS: 3786-91-2 · C9H10O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3786-91-2
- Molecular Formula
- C9H10O8
- Molecular Mass
- 246.17 g/mol
Identifiers
CAS Registry Number
3786-91-2
SMILES
O=C(O)[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)O
InChI Key
WOSVXXBNNCUXMT-VERZDPOYNA-N
InChI
InChI=1/C9H10O8/c10-6(11)2-1-3(7(12)13)5(9(16)17)4(2)8(14)15/h2-5H,1H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t2-,3+,4-,5+
Names and Synonyms
- Rel-(1R,2R,3S,4S)-1,2,3,4-Cyclopentanetetracarboxylic Acid Synonym
- 1,2,3,4-Cyclopentanetetracarboxylic acid, (1R,2R,3S,4S)-rel- Synonym
- 1,2,3,4-Cyclopentanetetracarboxylic acid, all-cis- Synonym
- 1,2,3,4-Cyclopentanetetracarboxylic acid, (1α,2α,3α,4α)- Synonym
- rel-(1R,2R,3S,4S)-1,2,3,4-Cyclopentanetetracarboxylic acid Synonym
- 1-cis,2-cis,3-cis,4-cis-Cyclopentanetetracarboxylic acid Synonym
- 1α,2α,3α,4α-Cyclopentanetetracarboxylic acid Synonym
- all-cis-1,2,3,4-Cyclopentanetetracarboxylic acid Synonym
- NSC 73712 Synonym
- (1R,2R,3S,4S)-1,2,3,4-Cyclopentanetetracarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.17 g/mol | CAS Common Chemistry |
| 246.171 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CC(C(=O)O)C(C(=O)O)C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1/C9H10O8/c10-6(11)2-1-3(7(12)13)5(9(16)17)4(2)8(14)15/h2-5H,1H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t2-,3+,4-,5+ | CAS Common Chemistry |
| InChI Key | InChIKey=WOSVXXBNNCUXMT-VERZDPOYNA-N | CAS Common Chemistry |
| Melting Point | 195 °C (decomp) | CAS Common Chemistry |
| Name | rel-(1R,2R,3S,4S)-1,2,3,4-Cyclopentanetetracarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 149.2 Ų | RDKit |
| LogP | -0.8067000000000002 | RDKit |
| -0.8067 | RDKit | |
| Molar Refractivity | 49.120200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 246.03756728000002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 246.17 g/mol. Edit any field — others recompute live.
