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Molecule
Salvianic Acid A
CAS: 76822-21-4 · C9H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76822-21-4
- Molecular Formula
- C9H10O5
- Molecular Mass
- 198.17 g/mol
Identifiers
CAS Registry Number
76822-21-4
SMILES
O=C(O)[C@H](O)Cc1ccc(O)c(O)c1
InChI Key
PAFLSMZLRSPALU-MRVPVSSYSA-N
InChI
InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1
Names and Synonyms
- Salvianic Acid A Synonym
- Benzenepropanoic acid, α,3,4-trihydroxy-, (αR)- Synonym
- Benzenepropanoic acid, α,3,4-trihydroxy-, (R)- Synonym
- (αR)-α,3,4-Trihydroxybenzenepropanoic acid Synonym
- Dan Shen Su Synonym
- D-(+)-β-(3,4-Dihydroxyphenyl)lactic acid Synonym
- DS 182 Synonym
- Dan shen suan A Synonym
- 3-(3′,4′-Dihydroxyphenyl)-(2R)-lactic acid Synonym
- Salvianic acid A Synonym
- (R)-(+)-3-(3,4-Dihydroxyphenyl)lactic acid Synonym
- Salianic acid A Synonym
- (R)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropionic acid Synonym
- Tanshinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.17 g/mol | CAS Common Chemistry |
| 198.174 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)CC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PAFLSMZLRSPALU-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | Salvianic acid A | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| 97.99 Ų | RDKit | |
| LogP | 0.08580000000000004 | RDKit |
| 0.0858 | RDKit | |
| Molar Refractivity | 47.11820000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 198.05282341999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 198.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O5.
