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Molecule
Narirutin
CAS: 14259-46-2 · C27H32O14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14259-46-2
- Molecular Formula
- C27H32O14
- Molecular Mass
- 580.54 g/mol
Identifiers
CAS Registry Number
14259-46-2
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
HXTFHSYLYXVTHC-AJHDJQPGSA-N
InChI
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
Names and Synonyms
- Narirutin Common Name
- 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2S)- Synonym
- Narirutin Synonym
- 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (S)- Synonym
- Flavanone, 4′,5,7-trihydroxy-, 7β-rutinoside Synonym
- (2S)-7-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Naringenin 7-rutinoside Synonym
- Isonaringenin Synonym
- Isonaringin Synonym
- Naringenin 7β-rutinoside Synonym
- (2S)-Narirutin Synonym
- Naringenin 7-O-rutinoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Narirutin | CAS Common Chemistry |
| Molecular Mass | 580.54 g/mol | CAS Common Chemistry |
| 580.5390000000003 g/mol | RDKit | |
| 580.539 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Narirutin | CAS Common Chemistry |
| Canonical SMILES | O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(O)C=C5)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HXTFHSYLYXVTHC-AJHDJQPGSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 225.05999999999997 Ų | RDKit |
| 225.06 Ų | RDKit | |
| LogP | -1.1652000000000007 | RDKit |
| -1.1652 | RDKit | |
| Molar Refractivity | 134.14690000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5185 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 580.1792057039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 580.54 g/mol. Edit any field — others recompute live.
