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Molecule
Nystose
CAS: 13133-07-8 · C24H42O21
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13133-07-8
- Molecular Formula
- C24H42O21
- Molecular Mass
- 666.58 g/mol
Identifiers
CAS Registry Number
13133-07-8
SMILES
OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChI Key
FLDFNEBHEXLZRX-DLQNOBSRSA-N
InChI
InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1
Names and Synonyms
- Nystose Common Name
- α-D-Glucopyranoside, O-β-D-fructofuranosyl-(2→1)-O-β-D-fructofuranosyl-(2→1)-β-D-fructofuranosyl Synonym
- Nystose Synonym
- Glucopyranoside, O-β-D-fructofuranosyl-(2→1)-O-β-D-fructofuranosyl-(2→1)-β-D-fructofuranosyl, α-D- Synonym
- O-β-D-Fructofuranosyl-(2→1)-O-β-D-fructofuranosyl-(2→1)-β-D-fructofuranosyl α-D-glucopyranoside Synonym
- Fructosyl-(2→1)-fructosyl-(2→1)-fructosyl-(2→1)-glucose Synonym
- Fungitetraose Synonym
- 1,1-Kestotetraose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Nystose | CAS Common Chemistry |
| Melting Point | 130-133 °C | CAS Common Chemistry |
| Molecular Mass | 666.58 g/mol | CAS Common Chemistry |
| 666.5790000000004 g/mol | RDKit | |
| 666.579 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2(OC(CO)C(O)C2O)COC3(OC(CO)C(O)C3O)COC4(OC(CO)C(O)C4O)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FLDFNEBHEXLZRX-DLQNOBSRSA-N | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 21 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 347.83000000000004 Ų | RDKit |
| 347.83 Ų | RDKit | |
| LogP | -9.744000000000012 | RDKit |
| -9.744 | RDKit | |
| Molar Refractivity | 133.9522 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 666.2218583639999 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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20
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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 = 666.58 g/mol. Edit any field — others recompute live.
