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Molecule
3-Carboxy-3-Hydroxy-1,5-Dioxo-1,5-Pentanediylbis(Oxymethylene-4,1-Phenylene) Bis-Β-D-Glucopyranoside
CAS: 174972-80-6 · C32H40O19
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 174972-80-6
- Molecular Formula
- C32H40O19
- Molecular Mass
- 728.65 g/mol
Identifiers
CAS Registry Number
174972-80-6
SMILES
O=C(CC(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChI Key
PMVCHAWVCIWVLP-KDSCYBBXSA-N
InChI
InChI=1S/C32H40O19/c33-11-19-23(37)25(39)27(41)29(50-19)48-17-5-1-15(2-6-17)13-46-21(35)9-32(45,31(43)44)10-22(36)47-14-16-3-7-18(8-4-16)49-30-28(42)26(40)24(38)20(12-34)51-30/h1-8,19-20,23-30,33-34,37-42,45H,9-14H2,(H,43,44)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1
Names and Synonyms
- 3-Carboxy-3-Hydroxy-1,5-Dioxo-1,5-Pentanediylbis(Oxymethylene-4,1-Phenylene) Bis-Β-D-Glucopyranoside Synonym
- β-D-Glucopyranoside, 3-carboxy-3-hydroxy-1,5-dioxo-1,5-pentanediylbis(oxymethylene-4,1-phenylene) bis- Synonym
- 3-Carboxy-3-hydroxy-1,5-dioxo-1,5-pentanediylbis(oxymethylene-4,1-phenylene) bis-β-D-glucopyranoside Synonym
- Parishin C Synonym
- Parishin C (glycoside) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 728.65 g/mol | CAS Common Chemistry |
| 728.6530000000005 g/mol | RDKit | |
| 728.653 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)(CC(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)CC(=O)OCC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C32H40O19/c33-11-19-23(37)25(39)27(41)29(50-19)48-17-5-1-15(2-6-17)13-46-21(35)9-32(45,31(43)44)10-22(36)47-14-16-3-7-18(8-4-16)49-30-28(42)26(40)24(38)20(12-34)51-30/h1-8,19-20,23-30,33-34,37-42,45H,9-14H2,(H,43,44)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PMVCHAWVCIWVLP-KDSCYBBXSA-N | CAS Common Chemistry |
| Name | 3-Carboxy-3-hydroxy-1,5-dioxo-1,5-pentanediylbis(oxymethylene-4,1-phenylene) bis-β-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 308.89 Ų | RDKit |
| LogP | -3.573499999999992 | RDKit |
| -3.5735 | RDKit | |
| Molar Refractivity | 163.08599999999984 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5312 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 728.2163790599999 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 = 728.65 g/mol. Edit any field — others recompute live.
