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Molecule
(+)-Lithospermic Acid
CAS: 28831-65-4 · C27H22O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28831-65-4
- Molecular Formula
- C27H22O12
- Molecular Mass
- 538.46 g/mol
Identifiers
CAS Registry Number
28831-65-4
SMILES
O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChI Key
UJZQBMQZMKFSRV-RGKBJLTCSA-N
InChI
InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1
Names and Synonyms
- (+)-Lithospermic Acid Common Name
- 3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (2S,3S)- Synonym
- Lithospermic acid Synonym
- 3-Benzofurancarboxylic acid, 4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-, (2S,3S)- Synonym
- (2S,3S)-4-[(1E)-3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid Synonym
- Lithospermic acid A Synonym
- (+)-Lithospermic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 538.46 g/mol | CAS Common Chemistry |
| 538.4610000000004 g/mol | RDKit | |
| 538.461 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C=3OC(C4=CC=C(O)C(O)=C4)C(C(=O)O)C23 | CAS Common Chemistry |
| InChI | InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UJZQBMQZMKFSRV-RGKBJLTCSA-N | CAS Common Chemistry |
| Melting Point | 183-188 °C | CAS Common Chemistry |
| Name | (+)-Lithospermic acid | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 211.27999999999997 Ų | RDKit |
| 211.28 Ų | RDKit | |
| LogP | 2.7688000000000015 | RDKit |
| 2.7688 | RDKit | |
| Molar Refractivity | 131.6496 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1481 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 538.1111261439999 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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200 ppm
180
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20
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| 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 = 538.46 g/mol. Edit any field — others recompute live.
