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Engeletin
CAS: 572-31-6 | C21H22O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
572-31-6
Molecular Formula:
C21H22O10
Molecular Mass:
434.40 g/mol
Names and Synonyms:
Engeletin
4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R,3R)-
Engelitin
4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R-trans)-
(2R,3R)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Engeletin
Dihydrokaempferol 3-O-α-L-rhamnopyranoside
Dihydrokaempferol 3-rhamnoside
(+)-(2R,3R)-Dihydrokaempferol 3-O-α-L-rhamnoside
(2R,3R)-Engelitin
Identifiers:
SMILES:
C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20-,21-/m0/s1
Key Properties
Melting Point
176-177 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.40 g/mol | CAS Common Chemistry |
| 434.3970000000001 g/mol | RDKit | |
| 434.1212969039999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Engeletin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1OC4OC(C)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VQUPQWGKORWZII-WDPYGAQVSA-N | CAS Common Chemistry |
| Melting Point | 176-177 °C | CAS Common Chemistry |
| Name | Engeletin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 166.14000000000001 Ų | RDKit |
| LogP | 0.33249999999999963 | RDKit |
| Molar Refractivity | 102.80630000000002 | RDKit |
