Back to Search
Molecule
Kaempferitrin
CAS: 482-38-2 · C27H30O14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 482-38-2
- Molecular Formula
- C27H30O14
- Molecular Mass
- 578.52 g/mol
Identifiers
CAS Registry Number
482-38-2
SMILES
C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
InChI Key
PUPKKEQDLNREIM-QNSQPKOQSA-N
InChI
InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
Names and Synonyms
- Kaempferitrin Synonym
- 4H-1-Benzopyran-4-one, 3,7-bis[(6-deoxy-α-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)- Synonym
- Kaempferitrin Synonym
- 3,7-Bis[(6-deoxy-α-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- 3,4′,5,7-Tetrahydroxyflavone 3,7-dirhamnoside Synonym
- Kaempferol 3,7-dirhamnoside Synonym
- Kaempferol 3,7-di-α-L-rhamnoside Synonym
- Lespedin Synonym
- Kaempferol 3,7-bisrhamnoside Synonym
- Kaempferol 3,7-di-O-rhamnoside Synonym
- Lespenephryl Synonym
- Kaempferol 3,7-di-O-α-L-rhamnopyranoside Synonym
- Kaempferol 3-O-α-L-rhamnopyranoside 7-O-α-L-rhamnopyranoside Synonym
- Kaempferol 3-O-rhamnoside 7-O-rhamnoside Synonym
- Kaempferol 3,7-di-α-L-rhamnopyranoside Synonym
- Kaempferol 3,7-O-α-L-dirhamnoside Synonym
- Kaempferol 3,7-di-O-rhamnopyranoside Synonym
- Kaempferol-3,7-O-dirhamnose Synonym
- Grosvenorine II Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 578.52 g/mol | CAS Common Chemistry |
| 578.5230000000003 g/mol | RDKit | |
| 578.523 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Kaempferitrin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PUPKKEQDLNREIM-QNSQPKOQSA-N | CAS Common Chemistry |
| Melting Point | 190-195 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Kaempferitrin | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 228.96999999999994 Ų | RDKit |
| 228.97 Ų | RDKit | |
| 225.06 Ų | chempirical lib | |
| LogP | -0.7162000000000002 | RDKit |
| -0.7162 | RDKit | |
| Molar Refractivity | 137.21639999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 578.1635556399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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
Convert
Quick conversion
MW = 578.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H30O14.
