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4-Methylumbelliferyl Β-Cellobioside
CAS: 72626-61-0 | C22H28O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72626-61-0
Molecular Formula:
C22H28O13
Molecular Mass:
500.45 g/mol
Names and Synonyms:
4-Methylumbelliferyl Β-Cellobioside
2H-1-Benzopyran-2-one, 7-[(4-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-4-methyl-
Coumarin, 7-(β-cellobiosyloxy)-4-methyl-
7-[(4-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-4-methyl-2H-1-benzopyran-2-one
4-Methylumbelliferyl cellobiopyranoside
4-Methylumbelliferyl β-cellobioside
Identifiers:
SMILES:
Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc12
InChI:
InChI=1S/C22H28O13/c1-8-4-14(25)32-11-5-9(2-3-10(8)11)31-21-19(30)17(28)20(13(7-24)34-21)35-22-18(29)16(27)15(26)12(6-23)33-22/h2-5,12-13,15-24,26-30H,6-7H2,1H3/t12-,13-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1
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 | 500.45 g/mol | CAS Common Chemistry |
| 500.45300000000015 g/mol | RDKit | |
| 500.1529909559998 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O13/c1-8-4-14(25)32-11-5-9(2-3-10(8)11)31-21-19(30)17(28)20(13(7-24)34-21)35-22-18(29)16(27)15(26)12(6-23)33-22/h2-5,12-13,15-24,26-30H,6-7H2,1H3/t12-,13-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PRTGXBPFDYMIJH-MKQZUAMYSA-N | CAS Common Chemistry |
| Name | 4-Methylumbelliferyl β-cellobioside | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 208.73999999999998 Ų | RDKit |
| LogP | -2.8956799999999987 | RDKit |
| Molar Refractivity | 114.24960000000003 | RDKit |
