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Melezitose
CAS: 597-12-6 | C18H32O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
597-12-6
Molecular Formula:
C18H32O16
Molecular Mass:
504.44 g/mol
Names and Synonyms:
Melezitose
α-D-Glucopyranoside, O-α-D-glucopyranosyl-(1→3)-β-D-fructofuranosyl
Melezitose
O-α-D-Glucopyranosyl-(1→3)-β-D-fructofuranosyl α-D-glucopyranoside
D-Melezitose
D-(+)-Melezitose
(+)-Melezitose
Identifiers:
SMILES:
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChI:
InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1
Key Properties
Melting Point
153 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.44 g/mol | CAS Common Chemistry |
| 504.43800000000016 g/mol | RDKit | |
| 504.1690349439998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Melezitose | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(OC2C(O)C(OC2(OC3OC(CO)C(O)C(O)C3O)CO)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/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=QWIZNVHXZXRPDR-WSCXOGSTSA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | (+)-Melezitose | CAS Common Chemistry |
| Melezitose | 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 |
| LogP | -7.571399999999988 | RDKit |
| Molar Refractivity | 101.27480000000001 | RDKit |
