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Molecule
Urolithin A
CAS: 1143-70-0 · C13H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1143-70-0
- Molecular Formula
- C13H8O4
- Molecular Mass
- 228.20 g/mol
Identifiers
CAS Registry Number
1143-70-0
SMILES
O=c1oc2cc(O)ccc2c2ccc(O)cc12
InChI Key
RIUPLDUFZCXCHM-UHFFFAOYSA-N
InChI
InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H
Names and Synonyms
- Urolithin A Synonym
- 6H-Dibenzo[b,d]pyran-6-one, 3,8-dihydroxy- Synonym
- 2-Biphenylcarboxylic acid, 2′,4,4′-trihydroxy-, δ-lactone Synonym
- 3,8-Dihydroxy-6H-dibenzo[b,d]pyran-6-one Synonym
- Urolithin A Synonym
- 2′,7-Dihydroxy-3,4-benzocoumarin Synonym
- 3,8-Hydroxydibenzo-α-pyrone Synonym
- 3,8-Dihydroxyurolithin Synonym
- 3,8-Dihydroxybenzo[c]chromen-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.20 g/mol | CAS Common Chemistry |
| 228.20299999999997 g/mol | RDKit | |
| 228.203 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Urolithin_A | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(O)C=CC2C3=CC=C(O)C=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H | CAS Common Chemistry |
| InChI Key | InChIKey=RIUPLDUFZCXCHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 340-345 °C | CAS Common Chemistry |
| Name | Urolithin A | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.67 Ų | RDKit |
| 66.76 Ų | chempirical lib | |
| LogP | 2.3573999999999993 | RDKit |
| 2.3574 | RDKit | |
| Molar Refractivity | 63.31960000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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.
External Resources
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MW = 228.20 g/mol. Edit any field — others recompute live.
