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Rel-(1R,2R,3S,4S)-1,2,3,4-Cyclopentanetetracarboxylic Acid
CAS: 3786-91-2 | C9H10O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3786-91-2
Molecular Formula:
C9H10O8
Molecular Mass:
246.17 g/mol
Names and Synonyms:
Rel-(1R,2R,3S,4S)-1,2,3,4-Cyclopentanetetracarboxylic Acid
1,2,3,4-Cyclopentanetetracarboxylic acid, (1R,2R,3S,4S)-rel-
1,2,3,4-Cyclopentanetetracarboxylic acid, all-cis-
1,2,3,4-Cyclopentanetetracarboxylic acid, (1α,2α,3α,4α)-
rel-(1R,2R,3S,4S)-1,2,3,4-Cyclopentanetetracarboxylic acid
1-cis,2-cis,3-cis,4-cis-Cyclopentanetetracarboxylic acid
1α,2α,3α,4α-Cyclopentanetetracarboxylic acid
all-cis-1,2,3,4-Cyclopentanetetracarboxylic acid
NSC 73712
(1R,2R,3S,4S)-1,2,3,4-Cyclopentanetetracarboxylic acid
Identifiers:
SMILES:
O=C(O)[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)O
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+
Key Properties
Melting Point
195 °C (decomp)
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 | 246.17 g/mol | CAS Common Chemistry |
| 246.171 g/mol | RDKit | |
| 246.03756728000002 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 |
| Molar Refractivity | 49.120200000000004 | RDKit |
