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Molecule
Curculigoside A
CAS: 85643-19-2 · C22H26O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85643-19-2
- Molecular Formula
- C22H26O11
- Molecular Mass
- 466.44 g/mol
Identifiers
CAS Registry Number
85643-19-2
SMILES
COc1cccc(OC)c1C(=O)OCc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
SJJRKHVKAXVFJQ-QKYBYQKWSA-N
InChI
InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1
Names and Synonyms
- Curculigoside A Common Name
- β-D-Glucopyranoside, 2-[[(2,6-dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenyl Synonym
- 2-[[(2,6-Dimethoxybenzoyl)oxy]methyl]-4-hydroxyphenyl β-D-glucopyranoside Synonym
- Curculigoside Synonym
- Curculigoside A Synonym
- Curculigoside I Synonym
- Curculigoside 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.44 g/mol | CAS Common Chemistry |
| 466.43900000000014 g/mol | RDKit | |
| 466.439 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Curculigoside_A | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1=CC(O)=CC=C1OC2OC(CO)C(O)C(O)C2O)C=3C(OC)=CC=CC3OC | CAS Common Chemistry |
| InChI | InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SJJRKHVKAXVFJQ-QKYBYQKWSA-N | CAS Common Chemistry |
| Melting Point | 158-160 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Curculigoside | CAS Common Chemistry |
| Curculigoside A | CAS Common Chemistry | |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 164.37 Ų | RDKit |
| LogP | -0.05490000000000089 | RDKit |
| -0.0549 | RDKit | |
| Molar Refractivity | 111.16750000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4091 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 466.1475116519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 466.44 g/mol. Edit any field — others recompute live.
