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Molecule
Malvidin 3,5-Diglucoside
CAS: 16727-30-3 · C29H35ClO17
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16727-30-3
- Molecular Formula
- C29H35ClO17
- Molecular Mass
- 691.04 g/mol
Identifiers
CAS Registry Number
16727-30-3
SMILES
COc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-].Cl
InChI Key
RHKJIVJBQJXLBY-FTIBDFQESA-N
InChI
InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-;/m1./s1
Names and Synonyms
- Malvidin 3,5-Diglucoside Systematic Name
- 1-Benzopyrylium, 3,5-bis(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride (1:1) Synonym
- Malvin Synonym
- 1-Benzopyrylium, 3,5-bis(β-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride Synonym
- Malvidin 3,5-diglucoside Synonym
- Malvoside Synonym
- Malvidin 3,5-di-O-glucoside Synonym
- Malvin chloride Synonym
- Malvidol 3,5-diglucoside chloride Synonym
- NSC 407312 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 691.04 g/mol | CAS Common Chemistry |
| 691.0350000000003 g/mol | RDKit | |
| 691.035 g/mol | RDKit | |
| 691.032 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=3C=C(OC4OC(CO)C(O)C(O)C4O)C(=[O+]C3C1)C=5C=C(OC)C(O)=C(OC)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RHKJIVJBQJXLBY-FTIBDFQESA-N | CAS Common Chemistry |
| Name | Malvidin 3,5-diglucoside | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 271.80999999999995 Ų | RDKit |
| 271.81 Ų | RDKit | |
| 255.91 Ų | chempirical lib | |
| LogP | -2.0435 | RDKit |
| Molar Refractivity | 156.3101999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4828 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 690.1562773399997 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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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 = 691.04 g/mol. Edit any field — others recompute live.
