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Molecule
Chebulic Acid
CAS: 23725-05-5 · C14H12O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23725-05-5
- Molecular Formula
- C14H12O11
- Molecular Mass
- 356.24 g/mol
Identifiers
CAS Registry Number
23725-05-5
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 Key
COZMWVAACFYLBI-XJEVXTIOSA-N
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
Names and Synonyms
- Chebulic Acid Common Name
- Butanedioic acid, [(3S,4S)-3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl]-, (2S)- Synonym
- 4-Isochromansuccinic acid, 3-carboxy-5,6,7-trihydroxy-1-oxo- Synonym
- Chebulic acid Synonym
- Butanedioic acid, (3-carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl)-, [3S-[3α,4β(R*)]]- Synonym
- (2S)-[(3S,4S)-3-Carboxy-3,4-dihydro-5,6,7-trihydroxy-1-oxo-1H-2-benzopyran-4-yl]butanedioic acid Synonym
- (-)-Chebulic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.24 g/mol | CAS Common Chemistry |
| 356.2390000000001 g/mol | RDKit | |
| 356.239 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 |
| 198.89 Ų | RDKit | |
| LogP | -0.31390000000000023 | RDKit |
| -0.3139 | RDKit | |
| Molar Refractivity | 74.3953 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 356.03796120399994 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 |
|---|
200 ppm
180
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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 = 356.24 g/mol. Edit any field — others recompute live.
