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C-Β-D-Xylopyranoside-2-Hydroxypropane
CAS: 439685-79-7 | C8H16O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
439685-79-7
Molecular Formula:
C8H16O5
Molecular Mass:
192.21 g/mol
Names and Synonyms:
C-Β-D-Xylopyranoside-2-Hydroxypropane
L-gluco-Octitol, 1,5-anhydro-6,8-dideoxy-, (7ξ)-
(7ξ)-1,5-Anhydro-6,8-dideoxy-L-gluco-octitol
Pro-Xylane
Pro-xylane (pharmaceutical)
Pro-xylane
C-β-D-Xylopyranoside-2-hydroxypropane
Identifiers:
SMILES:
CC(O)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C8H16O5/c1-4(9)2-6-8(12)7(11)5(10)3-13-6/h4-12H,2-3H2,1H3/t4?,5-,6+,7+,8+/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 | 192.21 g/mol | CAS Common Chemistry |
| 192.211 g/mol | RDKit | |
| 192.099773612 g/mol | RDKit | |
| Canonical SMILES | OC(C)CC1OCC(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O5/c1-4(9)2-6-8(12)7(11)5(10)3-13-6/h4-12H,2-3H2,1H3/t4?,5-,6+,7+,8+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KOGFZZYPPGQZFZ-QVAPDBTGSA-N | CAS Common Chemistry |
| Name | C-β-D-Xylopyranoside-2-hydroxypropane | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 90.15 Ų | RDKit |
| LogP | -1.7612000000000003 | RDKit |
| Molar Refractivity | 44.058200000000014 | RDKit |
