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(1S,2R,3S,5R)-3-(Phenylmethoxy)-2-[(Phenylmethoxy)Methyl]-6-Oxabicyclo[3.1.0]Hexane
CAS: 110567-22-1 | C20H22O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110567-22-1
Molecular Formula:
C20H22O3
Molecular Mass:
310.39 g/mol
Names and Synonyms:
(1S,2R,3S,5R)-3-(Phenylmethoxy)-2-[(Phenylmethoxy)Methyl]-6-Oxabicyclo[3.1.0]Hexane
6-Oxabicyclo[3.1.0]hexane, 3-(phenylmethoxy)-2-[(phenylmethoxy)methyl]-, (1S,2R,3S,5R)-
6-Oxabicyclo[3.1.0]hexane, 3-(phenylmethoxy)-2-[(phenylmethoxy)methyl]-, [1S-(1α,2α,3β,5α)]-
(1S,2R,3S,5R)-3-(Phenylmethoxy)-2-[(phenylmethoxy)methyl]-6-oxabicyclo[3.1.0]hexane
Identifiers:
SMILES:
c1ccc(COC[C@H]2[C@@H]3O[C@@H]3C[C@@H]2OCc2ccccc2)cc1
InChI:
InChI=1S/C20H22O3/c1-3-7-15(8-4-1)12-21-14-17-18(11-19-20(17)23-19)22-13-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18+,19-,20+/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 | 310.39 g/mol | CAS Common Chemistry |
| 310.393 g/mol | RDKit | |
| 310.15689456399997 g/mol | RDKit | |
| Canonical SMILES | O(CC=1C=CC=CC1)CC2C(OCC=3C=CC=CC3)CC4OC42 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22O3/c1-3-7-15(8-4-1)12-21-14-17-18(11-19-20(17)23-19)22-13-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18+,19-,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YPDRJNPIGFCETD-WCIQWLHISA-N | CAS Common Chemistry |
| Name | (1S,2R,3S,5R)-3-(Phenylmethoxy)-2-[(phenylmethoxy)methyl]-6-oxabicyclo[3.1.0]hexane | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.99 Ų | RDKit |
| LogP | 3.5759000000000025 | RDKit |
| Molar Refractivity | 87.88500000000006 | RDKit |
