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Molecule
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
Identifiers
CAS Registry Number
572-31-6
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 Key
VQUPQWGKORWZII-WDPYGAQVSA-N
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
Names and Synonyms
- Engeletin Synonym
- 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R,3R)- Synonym
- Engelitin Synonym
- 4H-1-Benzopyran-4-one, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-, (2R-trans)- Synonym
- (2R,3R)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Engeletin Synonym
- Dihydrokaempferol 3-O-α-L-rhamnopyranoside Synonym
- Dihydrokaempferol 3-rhamnoside Synonym
- (+)-(2R,3R)-Dihydrokaempferol 3-O-α-L-rhamnoside Synonym
- (2R,3R)-Engelitin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.40 g/mol | CAS Common Chemistry |
| 434.3970000000001 g/mol | RDKit | |
| 434.397 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 |
| 166.14 Ų | RDKit | |
| LogP | 0.33249999999999963 | RDKit |
| 0.3325 | RDKit | |
| Molar Refractivity | 102.80630000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 434.1212969039999 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 |
|---|
200 ppm
180
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40
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.
External Resources
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MW = 434.40 g/mol. Edit any field — others recompute live.
