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Molecule
Oenin
CAS: 7228-78-6 · C23H25ClO12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7228-78-6
- Molecular Formula
- C23H25ClO12
- Molecular Mass
- 528.89 g/mol
Identifiers
CAS Registry Number
7228-78-6
SMILES
COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-].Cl
InChI Key
YDIKCZBMBPOGFT-DIONPBRTSA-N
InChI
InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19-,20+,21-,23-;/m1./s1
Names and Synonyms
- Oenin Synonym
- Malvidin 3-O-β-D-glucopyranoside Synonym
- NSC 70532 Synonym
- 1-Benzopyrylium, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride (1:1) Synonym
- Enin Synonym
- 1-Benzopyrylium, 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, chloride Synonym
- Malvidin 3-monoglucoside Synonym
- Malvidin 3-β-D-glucopyranoside Synonym
- Cyclamin (anthocyanin) Synonym
- Oenin Synonym
- Enoside Synonym
- Malvidin 3-glucoside Synonym
- Cyclamin Synonym
- Malvidin 3-O-glucoside Synonym
- Malvidin 3-β-D-monoglucoside Synonym
- Malvidol 3-monoglucoside Synonym
- Malvinidin 3-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 528.89 g/mol | CAS Common Chemistry |
| 528.8940000000002 g/mol | RDKit | |
| 528.894 g/mol | RDKit | |
| 528.891 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oenin | 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=C(OC)C(O)=C(OC)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19-,20+,21-,23-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YDIKCZBMBPOGFT-DIONPBRTSA-N | CAS Common Chemistry |
| Name | Malvidin 3-glucoside | CAS Common Chemistry |
| Oenin | CAS Common Chemistry | |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 192.66 Ų | RDKit |
| 176.76 Ų | chempirical lib | |
| LogP | 0.4833999999999992 | RDKit |
| 0.4834 | RDKit | |
| Molar Refractivity | 123.5798 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 528.1034539199999 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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20
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 = 528.89 g/mol. Edit any field — others recompute live.
