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Molecule
Gentiobiose
CAS: 554-91-6 · C12H22O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 554-91-6
- Molecular Formula
- C12H22O11
- Molecular Mass
- 342.30 g/mol
Identifiers
CAS Registry Number
554-91-6
SMILES
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
AYRXSINWFIIFAE-UDKQPYHCSA-N
InChI
InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12+/m0/s1
Names and Synonyms
- Gentiobiose Common Name
- D-Glucose, 6-O-β-D-glucopyranosyl- Synonym
- Gentiobiose Synonym
- 6-O-β-D-Glucopyranosyl-D-glucose Synonym
- Amygdalose Synonym
- 6-(β-D-Glucosido)-D-glucose Synonym
- D-Gentiobiose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.30 g/mol | CAS Common Chemistry |
| 342.29699999999997 g/mol | RDKit | |
| 342.297 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gentiobiose | CAS Common Chemistry |
| Canonical SMILES | O=CC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AYRXSINWFIIFAE-UDKQPYHCSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | Gentiobiose | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 197.36999999999998 Ų | RDKit |
| 197.37 Ų | RDKit | |
| LogP | -5.554599999999993 | RDKit |
| -5.5546 | RDKit | |
| Molar Refractivity | 69.81040000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 342.11621152399994 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 |
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200 ppm
180
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0 ppm
| 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 = 342.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O11.
