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Molecule
Phlorizin
CAS: 60-81-1 · C21H24O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60-81-1
- Molecular Formula
- C21H24O10
- Molecular Mass
- 436.41 g/mol
Identifiers
CAS Registry Number
60-81-1
SMILES
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
IOUVKUPGCMBWBT-QNDFHXLGSA-N
InChI
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
Names and Synonyms
- Phlorizin Synonym
- 1-Propanone, 1-[2-(β-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)- Synonym
- Phlorizin Synonym
- 1-[2-(β-D-Glucopyranosyloxy)-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone Synonym
- Phlorhizin Synonym
- Phloridzin Synonym
- Phlorizoside Synonym
- Phlorrhizin Synonym
- Phlorizine Synonym
- Floridzin Synonym
- Phloretin 2′-glucoside Synonym
- Phloridzosid Synonym
- NSC 2833 Synonym
- Phloretin 2′-O-glucoside Synonym
- Phloretin 2′-O-β-D-glucopyranoside Synonym
- Phloretin 2′-β-D-Glucoside Synonym
- Dihydrochalcone 2′-β-D-glucopyranoside Synonym
- Phloretin glucoside 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 | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.452 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phlorizin | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C(O)=CC(O)=CC1OC2OC(CO)C(O)C(O)C2O)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)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IOUVKUPGCMBWBT-QNDFHXLGSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | Phloridzin | CAS Common Chemistry |
| Phlorizin | 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 | 104.92510000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 436.13694696799985 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
160
140
120
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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.
External Resources
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MW = 436.41 g/mol; density = 1.450 g/mL. Edit any field — others recompute live.
