(2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane

C12H12F12O2 — CID 15653761

IUPAC(2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane
SMILESC[C@@H]1O[C@@H](C)[C@H](C(C(F)(F)F)C(F)(F)F)O[C@@H]1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F12O2/c1-3-5(7(9(13,14)15)10(16,17)18)26-6(4(2)25-3)8(11(19,20)21)12(22,23)24/h3-8H,1-2H3/t3-,4-,5-,6+/m0/s1
InChIKeyGADARVPRNLRGMP-OMMKOOBNSA-N
MW416.20 g/mol
LogP5.03
Rot. Bonds2

About (2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane

(2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane (PubChem CID 15653761) has the molecular formula C12H12F12O2 and a molecular weight of 416.20 g/mol. Its IUPAC name is (2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane.

Molecular Properties

Compound Name(2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane
PubChem CID15653761
Molecular FormulaC12H12F12O2
Molecular Weight416.20 g/mol
Exact Mass416.06
IUPAC Name(2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane
SMILESC[C@@H]1O[C@@H](C)[C@H](C(C(F)(F)F)C(F)(F)F)O[C@@H]1C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F12O2/c1-3-5(7(9(13,14)15)10(16,17)18)26-6(4(2)25-3)8(11(19,20)21)12(22,23)24/h3-8H,1-2H3/t3-,4-,5-,6+/m0/s1
InChIKeyGADARVPRNLRGMP-OMMKOOBNSA-N
XLogP5.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.20
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane?
The IUPAC name of (2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane (CID 15653761) is (2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane.
What is the SMILES notation for (2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane?
The canonical SMILES for (2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane is C[C@@H]1O[C@@H](C)[C@H](C(C(F)(F)F)C(F)(F)F)O[C@@H]1C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane?
The InChIKey is GADARVPRNLRGMP-OMMKOOBNSA-N. The full InChI is InChI=1S/C12H12F12O2/c1-3-5(7(9(13,14)15)10(16,17)18)26-6(4(2)25-3)8(11(19,20)21)12(22,23)24/h3-8H,1-2H3/t3-,4-,5-,6+/m0/s1.
What are the key properties of (2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane?
(2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane has a molecular weight of 416.20 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,6S)-2,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yl)-3,5-dimethyl-1,4-dioxane is sourced from PubChem (CID 15653761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).