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Molecule
2′′-O-Galloylhyperin
CAS: 53209-27-1 · C28H24O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53209-27-1
- Molecular Formula
- C28H24O16
- Molecular Mass
- 616.48 g/mol
Identifiers
CAS Registry Number
53209-27-1
SMILES
O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChI Key
PXGWEUQZDRUMRE-UNZYZCBSSA-N
InChI
InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21+,23+,26-,28+/m1/s1
Names and Synonyms
- 2′′-O-Galloylhyperin Synonym
- 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[2-O-(3,4,5-trihydroxybenzoyl)-β-D-galactopyranosyl]oxy]- Synonym
- Benzoic acid, 3,4,5-trihydroxy-, 2′-ester with 2-(3,4-dihydroxyphenyl)-3-(β-D-galactopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one Synonym
- 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-[[2-O-(3,4,5-trihydroxybenzoyl)-β-D-galactopyranosyl]oxy]-4H-1-benzopyran-4-one Synonym
- Quercetin 3-β-galactoside-2′′-gallate Synonym
- 2′′-O-Galloylhyperin Synonym
- Quercetin 3-O-(2′-galloyl)-β-D-galactopyranoside Synonym
- 2′′-O-Galloylhyperoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 616.48 g/mol | CAS Common Chemistry |
| 616.4840000000004 g/mol | RDKit | |
| 616.484 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)CO)C5=CC(O)=C(O)C(O)=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21+,23+,26-,28+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PXGWEUQZDRUMRE-UNZYZCBSSA-N | CAS Common Chemistry |
| Name | 2′′-O-Galloylhyperin | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 277.27 Ų | RDKit |
| 273.36 Ų | chempirical lib | |
| LogP | 0.4425999999999995 | RDKit |
| 0.4426 | RDKit | |
| Molar Refractivity | 143.6075 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 616.1064346879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 616.48 g/mol. Edit any field — others recompute live.
