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Molecule
Malvidin
CAS: 643-84-5 · C17H15ClO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 643-84-5
- Molecular Formula
- C17H15ClO7
- Molecular Mass
- 366.75 g/mol
Identifiers
CAS Registry Number
643-84-5
SMILES
COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(OC)c1[O-].Cl
InChI Key
KQIKOUUKQBTQBE-UHFFFAOYSA-N
InChI
InChI=1S/C17H14O7.ClH/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17;/h3-7H,1-2H3,(H3-,18,19,20,21);1H
Names and Synonyms
- Malvidin Common Name
- 1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride (1:1) Synonym
- Malvidin Synonym
- Flavylium, 3,4′,5,7-tetrahydroxy-3′,5′-dimethoxy-, chloride Synonym
- 1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride Synonym
- Enidin Synonym
- Malvidin chloride Synonym
- Oenidin Synonym
- Syringidin Synonym
- Syringidin chloride Synonym
- 3,4′,5,7-Tetrahydroxy-3′,5′-dimethoxyflavylium chloride Synonym
- 3,4′,5,7-Tetrahydroxy-3′,5′-dimethoxy-2-phenylbenzopyrylium chloride Synonym
- Malvidol Synonym
- Primulidin Synonym
- Malvinidin Synonym
- Malvinidol chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.75 g/mol | CAS Common Chemistry |
| 366.7530000000001 g/mol | RDKit | |
| 366.753 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Malvidin | CAS Common Chemistry |
| Canonical SMILES | [Cl-].OC=1C=C(O)C=2C=C(O)C(=[O+]C2C1)C=3C=C(OC)C(O)=C(OC)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O7.ClH/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17;/h3-7H,1-2H3,(H3-,18,19,20,21);1H | CAS Common Chemistry |
| InChI Key | InChIKey=KQIKOUUKQBTQBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Malvidin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 113.51000000000002 Ų | RDKit |
| 113.51 Ų | RDKit | |
| LogP | 3.0103000000000013 | RDKit |
| 3.0103 | RDKit | |
| Molar Refractivity | 90.84940000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 366.05063049999995 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 |
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200 ppm
180
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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.
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MW = 366.75 g/mol. Edit any field — others recompute live.
