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Molecule
Kestose
CAS: 470-69-9 · C18H32O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 470-69-9
- Molecular Formula
- C18H32O16
- Molecular Mass
- 504.44 g/mol
Identifiers
CAS Registry Number
470-69-9
SMILES
OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChI Key
VAWYEUIPHLMNNF-OESPXIITSA-N
InChI
InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1
Names and Synonyms
- Kestose Common Name
- α-D-Glucopyranoside, O-β-D-fructofuranosyl-(2→1)-β-D-fructofuranosyl Synonym
- Glucopyranoside, O-β-D-fructofuranosyl-(2→1)-β-D-fructofuranosyl, α-D- Synonym
- α-D-Glucopyranoside, O-β-D-fructofuranosyl-(2→1)-O-β-D-fructofuranosyl-(2→1) Synonym
- O-β-D-Fructofuranosyl-(2→1)-β-D-fructofuranosyl α-D-glucopyranoside Synonym
- 1-Kestose Synonym
- 1F-Fructosylsucrose Synonym
- 1-Kestotriose Synonym
- 1-Fructosylsucrose Synonym
- GF 2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.44 g/mol | CAS Common Chemistry |
| 504.4380000000001 g/mol | RDKit | |
| 504.438 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Kestose | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(OC2(OC(CO)C(O)C2O)COC3(OC(CO)C(O)C3O)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VAWYEUIPHLMNNF-OESPXIITSA-N | CAS Common Chemistry |
| Melting Point | 198-200 °C | CAS Common Chemistry |
| Name | 1-Kestose | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 268.67999999999995 Ų | RDKit |
| 268.68 Ų | RDKit | |
| LogP | -7.569799999999988 | RDKit |
| -7.5698 | RDKit | |
| Molar Refractivity | 101.2968 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 504.1690349439998 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 |
|---|
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.
External Resources
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MW = 504.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H32O16.
