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Molecule
Raffinose
CAS: 512-69-6 · C18H32O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 512-69-6
- Molecular Formula
- C18H32O16
- Molecular Mass
- 504.44 g/mol
Identifiers
CAS Registry Number
512-69-6
SMILES
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
MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
InChI
InChI=1S/C18H32O16/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/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
Names and Synonyms
- Raffinose Common Name
- α-D-Glucopyranoside, β-D-fructofuranosyl O-α-D-galactopyranosyl-(1→6)- Synonym
- Raffinose Synonym
- β-D-Fructofuranosyl O-α-D-galactopyranosyl-(1→6)-α-D-glucopyranoside Synonym
- Gossypose Synonym
- Melitose Synonym
- Melitriose Synonym
- D-Raffinose Synonym
- D-(+)-Raffinose Synonym
- NSC 170228 Synonym
- NSC 2025 Synonym
- Nittenraffinose Synonym
- Oligo GGF Synonym
- Meiji Beet Oligo FP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.44 g/mol | CAS Common Chemistry |
| 504.43800000000005 g/mol | RDKit | |
| 504.438 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Raffinose | CAS Common Chemistry |
| Canonical SMILES | 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/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/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | Raffinose | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 268.67999999999995 Ų | RDKit |
| 268.68 Ų | RDKit | |
| LogP | -7.571399999999989 | RDKit |
| -7.5714 | RDKit | |
| Molar Refractivity | 101.27480000000001 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.
