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Molecule
Ideain
CAS: 27661-36-5 · C21H21ClO11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27661-36-5
- Molecular Formula
- C21H21ClO11
- Molecular Mass
- 484.84 g/mol
Identifiers
CAS Registry Number
27661-36-5
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 Key
YTMNONATNXDQJF-QSLGVYCOSA-N
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
Names and Synonyms
- Ideain Common Name
- 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(β-D-galactopyranosyloxy)-5,7-dihydroxy-, chloride (1:1) Synonym
- Idein Synonym
- 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(β-D-galactopyranosyloxy)-5,7-dihydroxy-, chloride Synonym
- Idaein Synonym
- Ideanin Synonym
- Cyanidin 3-galactoside Synonym
- Cyanidin 3-O-galactoside Synonym
- 3-(Galactosyloxy)-3′,4′,5,7-tetrahydroxyflavylium chloride Synonym
- Cyanidin 3-monogalactoside Synonym
- Cyanidin galactoside Synonym
- 3-O-(β-D-Galactopyranosyl)cyanidin Synonym
- Cyanidin 3-O-β-D-galactopyranoside Synonym
- Cyanindin-3-Gal Synonym
- Ideain Synonym
- Idein chloride Synonym
- Cyanidin 3-O-β-galactopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 484.84 g/mol | CAS Common Chemistry |
| 484.8410000000002 g/mol | RDKit | |
| 484.841 g/mol | RDKit | |
| 484.838 g/mol | chempirical lib | |
| 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 |
| 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 |
| 194.43 Ų | RDKit | |
| 178.53 Ų | chempirical lib | |
| LogP | 0.17179999999999968 | RDKit |
| 0.1718 | RDKit | |
| Molar Refractivity | 112.1406 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 484.07723917199985 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 484.84 g/mol. Edit any field — others recompute live.
