1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol

C26H34F2O4 — CID 118175467

IUPAC1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCC[C@H]1O[C@@H](C(F)(F)C(C)(C)O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C26H34F2O4/c1-5-21-18(2)22(30-16-19-12-8-6-9-13-19)23(31-17-20-14-10-7-11-15-20)24(32-21)26(27,28)25(3,4)29/h6-15,18,21-24,29H,5,16-17H2,1-4H3/t18-,21+,22-,23+,24+/m0/s1
InChIKeyLGMSDMYJFGHTOZ-GPDNFFQDSA-N
MW448.55 g/mol
LogP5.38
Rot. Bonds9

About 1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol

1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 118175467) has the molecular formula C26H34F2O4 and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol
PubChem CID118175467
Molecular FormulaC26H34F2O4
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol
SMILESCC[C@H]1O[C@@H](C(F)(F)C(C)(C)O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C26H34F2O4/c1-5-21-18(2)22(30-16-19-12-8-6-9-13-19)23(31-17-20-14-10-7-11-15-20)24(32-21)26(27,28)25(3,4)29/h6-15,18,21-24,29H,5,16-17H2,1-4H3/t18-,21+,22-,23+,24+/m0/s1
InChIKeyLGMSDMYJFGHTOZ-GPDNFFQDSA-N
XLogP5.38
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol?
The IUPAC name of 1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol (CID 118175467) is 1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol?
The canonical SMILES for 1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol is CC[C@H]1O[C@@H](C(F)(F)C(C)(C)O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.
What is the InChIKey of 1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol?
The InChIKey is LGMSDMYJFGHTOZ-GPDNFFQDSA-N. The full InChI is InChI=1S/C26H34F2O4/c1-5-21-18(2)22(30-16-19-12-8-6-9-13-19)23(31-17-20-14-10-7-11-15-20)24(32-21)26(27,28)25(3,4)29/h6-15,18,21-24,29H,5,16-17H2,1-4H3/t18-,21+,22-,23+,24+/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol?
1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 448.55 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-1,1-difluoro-2-methylpropan-2-ol is sourced from PubChem (CID 118175467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).