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1,3:4,6-Di-O-Benzylidene-D-Mannitol
CAS: 28224-73-9 | C20H22O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28224-73-9
Molecular Formula:
C20H22O6
Molecular Mass:
358.39 g/mol
Names and Synonyms:
1,3:4,6-Di-O-Benzylidene-D-Mannitol
D-Mannitol, 1,3:4,6-bis-O-(phenylmethylene)-
Mannitol, 1,3:4,6-di-O-benzylidene-, D-
1,3:4,6-Bis-O-(phenylmethylene)-D-mannitol
1,3:4,6-Di-O-benzylidene-D-mannitol
Identifiers:
SMILES:
O[C@@H]1COC(c2ccccc2)O[C@H]1[C@@H]1OC(c2ccccc2)OC[C@H]1O
InChI:
InChI=1S/C20H22O6/c21-15-11-23-19(13-7-3-1-4-8-13)25-17(15)18-16(22)12-24-20(26-18)14-9-5-2-6-10-14/h1-10,15-22H,11-12H2/t15-,16-,17-,18-,19?,20?/m1/s1
Key Properties
Melting Point
146-149 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.39 g/mol | CAS Common Chemistry |
| 358.3900000000001 g/mol | RDKit | |
| 358.14163842399995 g/mol | RDKit | |
| Canonical SMILES | OC1COC(OC1C2OC(OCC2O)C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22O6/c21-15-11-23-19(13-7-3-1-4-8-13)25-17(15)18-16(22)12-24-20(26-18)14-9-5-2-6-10-14/h1-10,15-22H,11-12H2/t15-,16-,17-,18-,19?,20?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NVEGGHPETXMRSV-NIJYPJQDSA-N | CAS Common Chemistry |
| Melting Point | 146-149 °C | CAS Common Chemistry |
| Name | 1,3:4,6-Di-O-benzylidene-D-mannitol | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.38000000000001 Ų | RDKit |
| LogP | 1.9365999999999999 | RDKit |
| Molar Refractivity | 92.02960000000004 | RDKit |
