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Molecule
Neohesperidin
CAS: 13241-33-3 · C28H34O15
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13241-33-3
- Molecular Formula
- C28H34O15
- Molecular Mass
- 610.57 g/mol
Identifiers
CAS Registry Number
13241-33-3
SMILES
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O
InChI Key
ARGKVCXINMKCAZ-UZRWAPQLSA-N
InChI
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
Names and Synonyms
- Neohesperidin Common Name
- 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)- Synonym
- Neohesperidin Synonym
- 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)- Synonym
- Flavanone, 3′,5,7-trihydroxy-4′-methoxy-, 7-(2-O-α-L-rhamnopyranosyl-β-D-glucopyranoside) Synonym
- (2S)-7-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Hesperetin 7-neohesperidoside Synonym
- NSC 31048 Synonym
- (2S)-Neohesperidin Synonym
- Hesperetin 7-O-neohesperidoside Synonym
- Neohespirin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 610.57 g/mol | CAS Common Chemistry |
| 610.5650000000002 g/mol | RDKit | |
| 610.565 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Neohesperidin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ARGKVCXINMKCAZ-UZRWAPQLSA-N | CAS Common Chemistry |
| Melting Point | 244 °C | CAS Common Chemistry |
| Name | Neohesperidin | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 234.28999999999996 Ų | RDKit |
| 234.29 Ų | RDKit | |
| LogP | -1.1566000000000003 | RDKit |
| -1.1566 | RDKit | |
| Molar Refractivity | 140.69889999999995 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5357 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 610.1897703879999 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 = 610.57 g/mol. Edit any field — others recompute live.
