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Molecule
Raffinose, Pentahydrate
CAS: 17629-30-0 · C18H42O21
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17629-30-0
- Molecular Formula
- C18H42O21
- Molecular Mass
- 594.51 g/mol
Identifiers
CAS Registry Number
17629-30-0
SMILES
O.O.O.O.O.OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChI Key
BITMAWRCWSHCRW-PFQJHCPISA-N
InChI
InChI=1S/C18H32O16.5H2O/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18;;;;;/h5-17,19-29H,1-4H2;5*1H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+;;;;;/m1...../s1
Names and Synonyms
- Raffinose, Pentahydrate Synonym
- α-D-Glucopyranoside, β-D-fructofuranosyl O-α-D-galactopyranosyl-(1→6)-, pentahydrate Synonym
- α-D-Glucopyranoside, β-D-fructofuranosyl O-α-D-galactopyranosyl-(1→6)-, hydrate (1:5) Synonym
- Raffinose, pentahydrate Synonym
- D-Raffinose pentahydrate Synonym
- D-(+)-Raffinose pentahydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.51 g/mol | CAS Common Chemistry |
| 594.5130000000004 g/mol | RDKit | |
| 594.513 g/mol | RDKit | |
| Canonical SMILES | O.OCC1OC(OCC2OC(OC3(OC(CO)C(O)C3O)CO)C(O)C(O)C2O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C18H32O16.5H2O/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18;;;;;/h5-17,19-29H,1-4H2;5*1H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+;;;;;/m1...../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BITMAWRCWSHCRW-PFQJHCPISA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | Raffinose, pentahydrate | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 426.18000000000006 Ų | RDKit |
| 426.18 Ų | RDKit | |
| LogP | -11.694900000000004 | RDKit |
| -11.6949 | RDKit | |
| Molar Refractivity | 119.34379999999997 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 594.2218583639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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.
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MW = 594.51 g/mol. Edit any field — others recompute live.
