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Molecule
Marein
CAS: 535-96-6 · C21H22O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 535-96-6
- Molecular Formula
- C21H22O11
- Molecular Mass
- 450.40 g/mol
Identifiers
CAS Registry Number
535-96-6
SMILES
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1O
InChI Key
XGEYXJDOVMEJNG-HTFDPZBKSA-N
InChI
InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1
Names and Synonyms
- Marein Synonym
- 2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-[4-(β-D-glucopyranosyloxy)-2,3-dihydroxyphenyl]-, (2E)- Synonym
- 2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-[4-(β-D-glucopyranosyloxy)-2,3-dihydroxyphenyl]-, (E)- Synonym
- Marein Synonym
- Chalcone, 2′,3,3′,4,4′-pentahydroxy-, 4′-β-D-glucopyranoside Synonym
- (2E)-3-(3,4-Dihydroxyphenyl)-1-[4-(β-D-glucopyranosyloxy)-2,3-dihydroxyphenyl]-2-propen-1-one Synonym
- Glucopyranoside, okanin-4′, β-D- Synonym
- Okanin 4′-O-β-D-Glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.40 g/mol | CAS Common Chemistry |
| 450.39600000000013 g/mol | RDKit | |
| 450.396 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Marein | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C(O)=C1)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XGEYXJDOVMEJNG-HTFDPZBKSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | Marein | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 197.36999999999998 Ų | RDKit |
| 197.37 Ų | RDKit | |
| LogP | -0.41620000000000057 | RDKit |
| -0.4162 | RDKit | |
| Molar Refractivity | 107.30290000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 450.1162115239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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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 = 450.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H22O11.
