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Molecule
(S,S)-Di-P-Anisoyltartaric Acid
CAS: 191605-10-4 · C20H18O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 191605-10-4
- Molecular Formula
- C20H18O10
- Molecular Mass
- 418.35 g/mol
Identifiers
CAS Registry Number
191605-10-4
SMILES
COc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC)cc2)C(=O)O)cc1
InChI Key
KWWCVCFQHGKOMI-HOTGVXAUSA-N
InChI
InChI=1S/C20H18O10/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1
Names and Synonyms
- (S,S)-Di-P-Anisoyltartaric Acid Systematic Name
- Butanedioic acid, 2,3-bis[(4-methoxybenzoyl)oxy]-, (2S,3S)- Synonym
- Butanedioic acid, 2,3-bis[(4-methoxybenzoyl)oxy]-, [S-(R*,R*)]- Synonym
- (2S,3S)-2,3-Bis[(4-methoxybenzoyl)oxy]butanedioic acid Synonym
- (S,S)-Di-p-anisoyltartaric acid Synonym
- (2S,3S)-(+)-Di(p-anisoyl)tartaric acid Synonym
- Di(+)-(p-anisoyl)-D-tartrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.35 g/mol | CAS Common Chemistry |
| 418.3540000000001 g/mol | RDKit | |
| 418.354 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C(=O)O)C(OC(=O)C1=CC=C(OC)C=C1)C(=O)O)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O10/c1-27-13-7-3-11(4-8-13)19(25)29-15(17(21)22)16(18(23)24)30-20(26)12-5-9-14(28-2)10-6-12/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KWWCVCFQHGKOMI-HOTGVXAUSA-N | CAS Common Chemistry |
| Melting Point | 186 °C | CAS Common Chemistry |
| Name | (S,S)-Di-p-anisoyltartaric acid | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 145.66 Ų | RDKit |
| LogP | 1.6239999999999997 | RDKit |
| 1.624 | RDKit | |
| Molar Refractivity | 99.66660000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 418.0899967759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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 = 418.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H18O10.
