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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
Names and Synonyms:
Marein
2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-[4-(β-D-glucopyranosyloxy)-2,3-dihydroxyphenyl]-, (2E)-
2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-[4-(β-D-glucopyranosyloxy)-2,3-dihydroxyphenyl]-, (E)-
Marein
Chalcone, 2′,3,3′,4,4′-pentahydroxy-, 4′-β-D-glucopyranoside
(2E)-3-(3,4-Dihydroxyphenyl)-1-[4-(β-D-glucopyranosyloxy)-2,3-dihydroxyphenyl]-2-propen-1-one
Glucopyranoside, okanin-4′, β-D-
Okanin 4′-O-β-D-Glucopyranoside
Identifiers:
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:
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
Key Properties
Melting Point
130-132 °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 | 450.40 g/mol | CAS Common Chemistry |
| 450.39600000000013 g/mol | RDKit | |
| 450.1162115239999 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 |
| LogP | -0.41620000000000057 | RDKit |
| Molar Refractivity | 107.30290000000002 | RDKit |
