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Molecule
Neohesperidin Dihydrochalcone
CAS: 20702-77-6 · C28H36O15
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20702-77-6
- Molecular Formula
- C28H36O15
- Molecular Mass
- 612.58 g/mol
Identifiers
CAS Registry Number
20702-77-6
SMILES
COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O
InChI Key
ITVGXXMINPYUHD-CUVHLRMHSA-N
InChI
InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
Names and Synonyms
- Neohesperidin Dihydrochalcone Synonym
- 1-Propanone, 1-[4-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)- Synonym
- Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-α-L-mannopyranosyl)-, β-D- Synonym
- Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-O-α-L-rhamnopyranosyl- Synonym
- 1-[4-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-1-propanone Synonym
- Neohesperidin dihydrochalcone Synonym
- Neohesperidin DHC Synonym
- Neohesperidine dihydrochalcone Synonym
- NHDC Synonym
- Neohesperidin DC Synonym
- Citrosa Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 612.58 g/mol | CAS Common Chemistry |
| 612.5810000000002 g/mol | RDKit | |
| 612.581 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Neohesperidin_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(OC)C(O)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ITVGXXMINPYUHD-CUVHLRMHSA-N | CAS Common Chemistry |
| Name | Neohesperidin dihydrochalcone | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 245.28999999999996 Ų | RDKit |
| 245.29 Ų | RDKit | |
| LogP | -1.3420000000000003 | RDKit |
| -1.342 | RDKit | |
| Molar Refractivity | 142.69869999999995 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5357 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 612.2054204519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 612.58 g/mol. Edit any field — others recompute live.
