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Molecule
Naringin Dihydrochalcone
CAS: 18916-17-1 · C27H34O14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18916-17-1
- Molecular Formula
- C27H34O14
- Molecular Mass
- 582.56 g/mol
Identifiers
CAS Registry Number
18916-17-1
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
CWBZAESOUBENAP-QVNVHUMTSA-N
InChI
InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Names and Synonyms
- Naringin Dihydrochalcone Common Name
- 1-Propanone, 1-[4-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)- Synonym
- Glucopyranoside, 3,5-dihydroxy-4-(p-hydroxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-α-L-mannopyranosyl)-, β-D- Synonym
- Phloretin, 4′-(2-O-α-L-rhamno-β-D-glucopyranoside) Synonym
- 1-[4-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)-1-propanone Synonym
- Naringin dihydrochalcone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 582.56 g/mol | CAS Common Chemistry |
| 582.5550000000003 g/mol | RDKit | |
| 582.555 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Naringin_dihydrochalcone | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=C(O)C=C(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)C=C1O)CCC4=CC=C(O)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CWBZAESOUBENAP-QVNVHUMTSA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C | CAS Common Chemistry |
| Name | Naringin dihydrochalcone | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 236.05999999999997 Ų | RDKit |
| 236.06 Ų | RDKit | |
| LogP | -1.3506000000000011 | RDKit |
| -1.3506 | RDKit | |
| Molar Refractivity | 136.1467 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5185 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 582.1948557679999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 582.56 g/mol. Edit any field — others recompute live.
