(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane

C36H37F3O6 — CID 14843852

IUPAC(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane
SMILESFC(F)(F)COC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H37F3O6/c37-36(38,39)26-44-35-34(43-24-30-19-11-4-12-20-30)33(42-23-29-17-9-3-10-18-29)32(41-22-28-15-7-2-8-16-28)31(45-35)25-40-21-27-13-5-1-6-14-27/h1-20,31-35H,21-26H2/t31-,32-,33+,34-,35?/m1/s1
InChIKeyHKEHLFAPILAUPO-BMURFIBDSA-N
MW622.68 g/mol
LogP7.26
Rot. Bonds15

About (2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane

(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane (PubChem CID 14843852) has the molecular formula C36H37F3O6 and a molecular weight of 622.68 g/mol. Its IUPAC name is (2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane.

Molecular Properties

Compound Name(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane
PubChem CID14843852
Molecular FormulaC36H37F3O6
Molecular Weight622.68 g/mol
Exact Mass622.25
IUPAC Name(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane
SMILESFC(F)(F)COC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C36H37F3O6/c37-36(38,39)26-44-35-34(43-24-30-19-11-4-12-20-30)33(42-23-29-17-9-3-10-18-29)32(41-22-28-15-7-2-8-16-28)31(45-35)25-40-21-27-13-5-1-6-14-27/h1-20,31-35H,21-26H2/t31-,32-,33+,34-,35?/m1/s1
InChIKeyHKEHLFAPILAUPO-BMURFIBDSA-N
XLogP7.26
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane?
The IUPAC name of (2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane (CID 14843852) is (2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane.
What is the SMILES notation for (2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane?
The canonical SMILES for (2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane is FC(F)(F)COC1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane?
The InChIKey is HKEHLFAPILAUPO-BMURFIBDSA-N. The full InChI is InChI=1S/C36H37F3O6/c37-36(38,39)26-44-35-34(43-24-30-19-11-4-12-20-30)33(42-23-29-17-9-3-10-18-29)32(41-22-28-15-7-2-8-16-28)31(45-35)25-40-21-27-13-5-1-6-14-27/h1-20,31-35H,21-26H2/t31-,32-,33+,34-,35?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane?
(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane has a molecular weight of 622.68 g/mol, XLogP of 7.26, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2,2,2-trifluoroethoxy)oxane is sourced from PubChem (CID 14843852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).