2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol

C36H38F2O6 — CID 90281138

IUPAC2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol
SMILESOCC(F)(F)[C@]1(OCc2ccccc2)O[C@@H](COCc2ccccc2)CCC1(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C36H38F2O6/c37-34(38,28-39)36(43-26-32-19-11-4-12-20-32)35(41-24-30-15-7-2-8-16-30,42-25-31-17-9-3-10-18-31)22-21-33(44-36)27-40-23-29-13-5-1-6-14-29/h1-20,33,39H,21-28H2/t33-,36+/m1/s1
InChIKeyDXMCWWUMYRNFBR-ILFWFZRHSA-N
MW604.69 g/mol
LogP7.05
Rot. Bonds15

About 2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol

2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol (PubChem CID 90281138) has the molecular formula C36H38F2O6 and a molecular weight of 604.69 g/mol. Its IUPAC name is 2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol.

Molecular Properties

Compound Name2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol
PubChem CID90281138
Molecular FormulaC36H38F2O6
Molecular Weight604.69 g/mol
Exact Mass604.26
IUPAC Name2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol
SMILESOCC(F)(F)[C@]1(OCc2ccccc2)O[C@@H](COCc2ccccc2)CCC1(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C36H38F2O6/c37-34(38,28-39)36(43-26-32-19-11-4-12-20-32)35(41-24-30-15-7-2-8-16-30,42-25-31-17-9-3-10-18-31)22-21-33(44-36)27-40-23-29-13-5-1-6-14-29/h1-20,33,39H,21-28H2/t33-,36+/m1/s1
InChIKeyDXMCWWUMYRNFBR-ILFWFZRHSA-N
XLogP7.05
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol?
The IUPAC name of 2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol (CID 90281138) is 2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol.
What is the SMILES notation for 2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol?
The canonical SMILES for 2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol is OCC(F)(F)[C@]1(OCc2ccccc2)O[C@@H](COCc2ccccc2)CCC1(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol?
The InChIKey is DXMCWWUMYRNFBR-ILFWFZRHSA-N. The full InChI is InChI=1S/C36H38F2O6/c37-34(38,28-39)36(43-26-32-19-11-4-12-20-32)35(41-24-30-15-7-2-8-16-30,42-25-31-17-9-3-10-18-31)22-21-33(44-36)27-40-23-29-13-5-1-6-14-29/h1-20,33,39H,21-28H2/t33-,36+/m1/s1.
What are the key properties of 2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol?
2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol has a molecular weight of 604.69 g/mol, XLogP of 7.05, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[(2R,6R)-2,3,3-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanol is sourced from PubChem (CID 90281138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).