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Molecule
Trilobatin
CAS: 4192-90-9 · C21H24O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4192-90-9
- Molecular Formula
- C21H24O10
- Molecular Mass
- 436.41 g/mol
Identifiers
CAS Registry Number
4192-90-9
SMILES
O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChI Key
GSTCPEBQYSOEHV-QNDFHXLGSA-N
InChI
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
Names and Synonyms
- Trilobatin Common Name
- 1-Propanone, 1-[4-(β-D-glucopyranosyloxy)-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)- Synonym
- p-Phlorizin Synonym
- 1-[4-(β-D-Glucopyranosyloxy)-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone Synonym
- p-Phloridzin Synonym
- Prunin dihydrochalcone Synonym
- Trilobatin Synonym
- Phloretin 4′-glucoside Synonym
- Phloretine-4′-glucoside Synonym
- Phloretin 4′-β-D-glucoside Synonym
- Phloretin-4′-O-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 436.41 g/mol | CAS Common Chemistry |
| 436.4130000000001 g/mol | RDKit | |
| 436.413 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=C(O)C=C(OC2OC(CO)C(O)C(O)C2O)C=C1O)CCC3=CC=C(O)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GSTCPEBQYSOEHV-QNDFHXLGSA-N | CAS Common Chemistry |
| Melting Point | 170-173 °C | CAS Common Chemistry |
| Name | Trilobatin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 177.14 Ų | RDKit |
| LogP | -0.2024000000000002 | RDKit |
| -0.2024 | RDKit | |
| Molar Refractivity | 104.92510000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 436.1369469679999 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.
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MW = 436.41 g/mol. Edit any field — others recompute live.
