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4-C-(Hydroxymethyl)-1,2-O-(1-Methylethylidene)-3-O-(Phenylmethyl)-Α-D-Erythro-Pentofuranose
CAS: 63593-03-3 | C16H22O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63593-03-3
Molecular Formula:
C16H22O6
Molecular Mass:
310.35 g/mol
Names and Synonyms:
4-C-(Hydroxymethyl)-1,2-O-(1-Methylethylidene)-3-O-(Phenylmethyl)-Α-D-Erythro-Pentofuranose
α-D-erythro-Pentofuranose, 4-C-(hydroxymethyl)-1,2-O-(1-methylethylidene)-3-O-(phenylmethyl)-
Furo[2,3-d]-1,3-dioxole, α-D-erythro-pentofuranose deriv.
4-C-(Hydroxymethyl)-1,2-O-(1-methylethylidene)-3-O-(phenylmethyl)-α-D-erythro-pentofuranose
Identifiers:
SMILES:
CC1(C)O[C@H]2OC(CO)(CO)[C@@H](OCc3ccccc3)[C@H]2O1
InChI:
InChI=1S/C16H22O6/c1-15(2)20-12-13(19-8-11-6-4-3-5-7-11)16(9-17,10-18)22-14(12)21-15/h3-7,12-14,17-18H,8-10H2,1-2H3/t12-,13+,14+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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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 |
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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 | 310.35 g/mol | CAS Common Chemistry |
| 310.346 g/mol | RDKit | |
| 310.141638424 g/mol | RDKit | |
| Canonical SMILES | OCC1(OC2OC(OC2C1OCC=3C=CC=CC3)(C)C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O6/c1-15(2)20-12-13(19-8-11-6-4-3-5-7-11)16(9-17,10-18)22-14(12)21-15/h3-7,12-14,17-18H,8-10H2,1-2H3/t12-,13+,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QVXXTLFHRGMIHD-RDBSUJKOSA-N | CAS Common Chemistry |
| Name | 4-C-(Hydroxymethyl)-1,2-O-(1-methylethylidene)-3-O-(phenylmethyl)-α-D-erythro-pentofuranose | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.38000000000001 Ų | RDKit |
| LogP | 0.8029999999999994 | RDKit |
| Molar Refractivity | 76.83160000000005 | RDKit |
