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Urolithin B
CAS: 1139-83-9 | C13H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1139-83-9
Molecular Formula:
C13H8O3
Molecular Mass:
212.20 g/mol
Names and Synonyms:
Urolithin B
6H-Dibenzo[b,d]pyran-6-one, 3-hydroxy-
2-Biphenylcarboxylic acid, 2′,4′-dihydroxy-, δ-lactone
3-Hydroxy-6H-dibenzo[b,d]pyran-6-one
7-Hydroxy-3,4-benzocoumarin
Urolithin B
NSC 94726
3-Hydroxydibenzo-α-pyrone
3-Hydroxyurolithin
3-Hydroxy-6H-benzo[c]chromen-6-one
3-Hydroxybenzo[c]chromen-6-one
3-Hydroxy-6H-benzo[c]chromene-6-one
Identifiers:
SMILES:
O=c1oc2cc(O)ccc2c2ccccc12
InChI:
InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14H
Key Properties
Melting Point
247 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.20 g/mol | CAS Common Chemistry |
| 212.20399999999998 g/mol | RDKit | |
| 212.047344116 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Urolithin_B | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(O)C=CC2C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14H | CAS Common Chemistry |
| InChI Key | InChIKey=WXUQMTRHPNOXBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 247 °C | CAS Common Chemistry |
| Name | Urolithin B | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 2.6518000000000006 | RDKit |
| Molar Refractivity | 61.65480000000003 | RDKit |
