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Molecule
Corilagin
CAS: 23094-69-1 · C27H22O18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23094-69-1
- Molecular Formula
- C27H22O18
- Molecular Mass
- 634.46 g/mol
Identifiers
CAS Registry Number
23094-69-1
SMILES
O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC(C2O)C1O)c1cc(O)c(O)c(O)c1
InChI Key
TUSDEZXZIZRFGC-UHFFFAOYSA-N
InChI
InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2
Names and Synonyms
- Corilagin Common Name
- β-D-Glucopyranose, cyclic 3,6-[(1R)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate] 1-(3,4,5-trihydroxybenzoate) Synonym
- Glucopyranose, cyclic 3,6-(4,4′,5,5′,6,6′-hexahydroxydiphenate) 1-gallate, β-D- Synonym
- Corilagin Synonym
- β-D-Glucopyranose, cyclic 3,6-(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), (R)- Synonym
- 8,12-Methano-10H-dibenzo[j,l][1,4,8]trioxacyclotetradecin, β-D-glucopyranose deriv. Synonym
- Corillagin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 634.46 g/mol | CAS Common Chemistry |
| 634.4550000000004 g/mol | RDKit | |
| 634.455 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Corilagin | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C=5C(O)=C(O)C(O)=CC15)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TUSDEZXZIZRFGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-207 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Corilagin | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 310.65999999999997 Ų | RDKit |
| 310.66 Ų | RDKit | |
| LogP | -0.29650000000000065 | RDKit |
| -0.2965 | RDKit | |
| Molar Refractivity | 138.8793 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 634.080613864 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 = 634.46 g/mol. Edit any field — others recompute live.
