Back to Search
Chebulic Acid
CAS: 23725-05-5 | C14H12O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23725-05-5
Molecular Formula:
C14H12O11
Molecular Mass:
356.24 g/mol
Names and Synonyms:
Chebulic Acid
Butanedioic acid, [(3S,4S)-3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl]-, (2S)-
4-Isochromansuccinic acid, 3-carboxy-5,6,7-trihydroxy-1-oxo-
Chebulic acid
Butanedioic acid, (3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl)-, [3S-[3α,4β(R*)]]-
(2S)-[(3S,4S)-3-Carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl]butanedioic acid
(-)-Chebulic acid
Identifiers:
SMILES:
O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O
InChI:
InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8-,11-/m0/s1
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 | 356.24 g/mol | CAS Common Chemistry |
| 356.2390000000001 g/mol | RDKit | |
| 356.03796120399994 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chebulic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(C(=O)O)C1C2=C(O)C(O)=C(O)C=C2C(=O)OC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O11/c15-5-1-4-7(10(19)9(5)18)8(3(12(20)21)2-6(16)17)11(13(22)23)25-14(4)24/h1,3,8,11,15,18-19H,2H2,(H,16,17)(H,20,21)(H,22,23)/t3-,8-,11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=COZMWVAACFYLBI-XJEVXTIOSA-N | CAS Common Chemistry |
| Name | Chebulic acid | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 198.88999999999996 Ų | RDKit |
| LogP | -0.31390000000000023 | RDKit |
| Molar Refractivity | 74.3953 | RDKit |
