(2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol

C14H22F6O4 — CID 130456522

IUPAC(2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol
SMILESCC(C)(C)[C@@H]1O[C@@](O)(C(F)(F)F)[C@H](C(C)(C)C)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C14H22F6O4/c1-9(2,3)7-11(21,13(15,16)17)24-8(10(4,5)6)12(22,23-7)14(18,19)20/h7-8,21-22H,1-6H3/t7-,8-,11-,12+/m0/s1
InChIKeyPGYZQHUONCZGTB-RJVLYZLMSA-N
MW368.31 g/mol
LogP3.36
Rot. Bonds

About (2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol

(2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol (PubChem CID 130456522) has the molecular formula C14H22F6O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is (2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol.

Molecular Properties

Compound Name(2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol
PubChem CID130456522
Molecular FormulaC14H22F6O4
Molecular Weight368.31 g/mol
Exact Mass368.14
IUPAC Name(2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol
SMILESCC(C)(C)[C@@H]1O[C@@](O)(C(F)(F)F)[C@H](C(C)(C)C)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C14H22F6O4/c1-9(2,3)7-11(21,13(15,16)17)24-8(10(4,5)6)12(22,23-7)14(18,19)20/h7-8,21-22H,1-6H3/t7-,8-,11-,12+/m0/s1
InChIKeyPGYZQHUONCZGTB-RJVLYZLMSA-N
XLogP3.36
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol?
The IUPAC name of (2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol (CID 130456522) is (2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol.
What is the SMILES notation for (2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol?
The canonical SMILES for (2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol is CC(C)(C)[C@@H]1O[C@@](O)(C(F)(F)F)[C@H](C(C)(C)C)O[C@]1(O)C(F)(F)F.
What is the InChIKey of (2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol?
The InChIKey is PGYZQHUONCZGTB-RJVLYZLMSA-N. The full InChI is InChI=1S/C14H22F6O4/c1-9(2,3)7-11(21,13(15,16)17)24-8(10(4,5)6)12(22,23-7)14(18,19)20/h7-8,21-22H,1-6H3/t7-,8-,11-,12+/m0/s1.
What are the key properties of (2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol?
(2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol has a molecular weight of 368.31 g/mol, XLogP of 3.36, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol is sourced from PubChem (CID 130456522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).