[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate

C37H38F2O6 — CID 126714857

IUPAC[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)C1(F)F
InChIInChI=1S/C37H38F2O6/c1-27(40)45-36-35(44-25-31-20-12-5-13-21-31)34(43-24-30-18-10-4-11-19-30)33(42-23-29-16-8-3-9-17-29)32(37(36,38)39)26-41-22-28-14-6-2-7-15-28/h2-21,32-36H,22-26H2,1H3/t32-,33-,34+,35-,36+/m1/s1
InChIKeyAWJSKXGGPFRBMG-GJXDWMKPSA-N
MW616.70 g/mol
LogP7.16
Rot. Bonds14

About [(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate

[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate (PubChem CID 126714857) has the molecular formula C37H38F2O6 and a molecular weight of 616.70 g/mol. Its IUPAC name is [(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate
PubChem CID126714857
Molecular FormulaC37H38F2O6
Molecular Weight616.70 g/mol
Exact Mass616.26
IUPAC Name[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)C1(F)F
InChIInChI=1S/C37H38F2O6/c1-27(40)45-36-35(44-25-31-20-12-5-13-21-31)34(43-24-30-18-10-4-11-19-30)33(42-23-29-16-8-3-9-17-29)32(37(36,38)39)26-41-22-28-14-6-2-7-15-28/h2-21,32-36H,22-26H2,1H3/t32-,33-,34+,35-,36+/m1/s1
InChIKeyAWJSKXGGPFRBMG-GJXDWMKPSA-N
XLogP7.16
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate?
The IUPAC name of [(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate (CID 126714857) is [(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate.
What is the SMILES notation for [(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate?
The canonical SMILES for [(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)C1(F)F.
What is the InChIKey of [(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate?
The InChIKey is AWJSKXGGPFRBMG-GJXDWMKPSA-N. The full InChI is InChI=1S/C37H38F2O6/c1-27(40)45-36-35(44-25-31-20-12-5-13-21-31)34(43-24-30-18-10-4-11-19-30)33(42-23-29-16-8-3-9-17-29)32(37(36,38)39)26-41-22-28-14-6-2-7-15-28/h2-21,32-36H,22-26H2,1H3/t32-,33-,34+,35-,36+/m1/s1.
What are the key properties of [(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate?
[(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate has a molecular weight of 616.70 g/mol, XLogP of 7.16, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,5S,6R)-2,2-difluoro-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl] acetate is sourced from PubChem (CID 126714857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).