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Ideain
CAS: 27661-36-5 | C21H21ClO11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27661-36-5
Molecular Formula:
C21H21ClO11
Molecular Mass:
484.84 g/mol
Names and Synonyms:
Ideain
1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(β-D-galactopyranosyloxy)-5,7-dihydroxy-, chloride (1:1)
Idein
1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(β-D-galactopyranosyloxy)-5,7-dihydroxy-, chloride
Idaein
Ideanin
Cyanidin 3-galactoside
Cyanidin 3-O-galactoside
3-(Galactosyloxy)-3′,4′,5,7-tetrahydroxyflavylium chloride
Cyanidin 3-monogalactoside
Cyanidin galactoside
3-O-(β-D-Galactopyranosyl)cyanidin
Cyanidin 3-O-β-D-galactopyranoside
Cyanindin-3-Gal
Ideain
Idein chloride
Cyanidin 3-O-β-galactopyranoside
Identifiers:
SMILES:
Cl.[O-]c1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O
InChI:
InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1
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 | 484.84 g/mol | CAS Common Chemistry |
| 484.8410000000002 g/mol | RDKit | |
| 484.07723917199985 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ideain | CAS Common Chemistry |
| Canonical SMILES | [Cl-].OC=1C=C(O)C=2C=C(OC3OC(CO)C(O)C(O)C3O)C(=[O+]C2C1)C=4C=CC(O)=C(O)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8;/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26);1H/t16-,17+,18+,19-,21-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YTMNONATNXDQJF-QSLGVYCOSA-N | CAS Common Chemistry |
| Name | Cyanidin 3-galactoside | CAS Common Chemistry |
| Ideain | CAS Common Chemistry | |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 194.42999999999998 Ų | RDKit |
| LogP | 0.17179999999999968 | RDKit |
| Molar Refractivity | 112.1406 | RDKit |
