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Molecule
Reynoutrin
CAS: 549-32-6 · C20H18O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 549-32-6
- Molecular Formula
- C20H18O11
- Molecular Mass
- 434.35 g/mol
Identifiers
CAS Registry Number
549-32-6
SMILES
O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChI Key
PZZRDJXEMZMZFD-BWYUNELBSA-N
InChI
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1
Names and Synonyms
- Reynoutrin Common Name
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(β-D-xylopyranosyloxy)- Synonym
- Reynoutrin Synonym
- 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(β-D-xylopyranosyloxy)-4H-1-benzopyran-4-one Synonym
- Reinutrin Synonym
- 3,3′,4′,5,7-Pentahydroxyflavone 3β-D-xylopyranoside Synonym
- Quercetin 3-β-D-xylopyranoside Synonym
- Quercetin-3-O-β-D-xylopyranoside Synonym
- Quercetin 3-O-β-xyloside Synonym
- Quercetin 3-O-β-D-xyloside Synonym
- Quercetin 3-O-β-xylopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.35 g/mol | CAS Common Chemistry |
| 434.3530000000002 g/mol | RDKit | |
| 434.353 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PZZRDJXEMZMZFD-BWYUNELBSA-N | CAS Common Chemistry |
| Melting Point | 201-203 °C | CAS Common Chemistry |
| Name | Reynoutrin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 190.27999999999997 Ų | RDKit |
| 190.28 Ų | RDKit | |
| 186.37 Ų | chempirical lib | |
| LogP | 0.10019999999999951 | RDKit |
| 0.1002 | RDKit | |
| Molar Refractivity | 102.96759999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 434.0849113959999 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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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.
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MW = 434.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H18O11.
