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

C14H25F3O6 — CID 71037501

IUPAC(2S,3R,5S,6R)-2,5-ditert-butyl-3-methyl-6-(trifluoromethyl)-1,4-dioxane-2,3,5,6-tetrol
SMILESCC(C)(C)[C@]1(O)O[C@@](C)(O)[C@](O)(C(C)(C)C)O[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H25F3O6/c1-8(2,3)11(19)10(7,18)22-12(20,9(4,5)6)13(21,23-11)14(15,16)17/h18-21H,1-7H3/t10-,11+,12+,13-/m1/s1
InChIKeyMMXWVHIOBGGAJF-MROQNXINSA-N
MW346.34 g/mol
LogP1.46
Rot. Bonds

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

(2S,3R,5S,6R)-2,5-ditert-butyl-3-methyl-6-(trifluoromethyl)-1,4-dioxane-2,3,5,6-tetrol (PubChem CID 71037501) has the molecular formula C14H25F3O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (2S,3R,5S,6R)-2,5-ditert-butyl-3-methyl-6-(trifluoromethyl)-1,4-dioxane-2,3,5,6-tetrol.

Molecular Properties

Compound Name(2S,3R,5S,6R)-2,5-ditert-butyl-3-methyl-6-(trifluoromethyl)-1,4-dioxane-2,3,5,6-tetrol
PubChem CID71037501
Molecular FormulaC14H25F3O6
Molecular Weight346.34 g/mol
Exact Mass346.16
IUPAC Name(2S,3R,5S,6R)-2,5-ditert-butyl-3-methyl-6-(trifluoromethyl)-1,4-dioxane-2,3,5,6-tetrol
SMILESCC(C)(C)[C@]1(O)O[C@@](C)(O)[C@](O)(C(C)(C)C)O[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H25F3O6/c1-8(2,3)11(19)10(7,18)22-12(20,9(4,5)6)13(21,23-11)14(15,16)17/h18-21H,1-7H3/t10-,11+,12+,13-/m1/s1
InChIKeyMMXWVHIOBGGAJF-MROQNXINSA-N
XLogP1.46
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-2,5-ditert-butyl-3-methyl-6-(trifluoromethyl)-1,4-dioxane-2,3,5,6-tetrol?
The IUPAC name of (2S,3R,5S,6R)-2,5-ditert-butyl-3-methyl-6-(trifluoromethyl)-1,4-dioxane-2,3,5,6-tetrol (CID 71037501) is (2S,3R,5S,6R)-2,5-ditert-butyl-3-methyl-6-(trifluoromethyl)-1,4-dioxane-2,3,5,6-tetrol.
What is the SMILES notation for (2S,3R,5S,6R)-2,5-ditert-butyl-3-methyl-6-(trifluoromethyl)-1,4-dioxane-2,3,5,6-tetrol?
The canonical SMILES for (2S,3R,5S,6R)-2,5-ditert-butyl-3-methyl-6-(trifluoromethyl)-1,4-dioxane-2,3,5,6-tetrol is CC(C)(C)[C@]1(O)O[C@@](C)(O)[C@](O)(C(C)(C)C)O[C@@]1(O)C(F)(F)F.
What is the InChIKey of (2S,3R,5S,6R)-2,5-ditert-butyl-3-methyl-6-(trifluoromethyl)-1,4-dioxane-2,3,5,6-tetrol?
The InChIKey is MMXWVHIOBGGAJF-MROQNXINSA-N. The full InChI is InChI=1S/C14H25F3O6/c1-8(2,3)11(19)10(7,18)22-12(20,9(4,5)6)13(21,23-11)14(15,16)17/h18-21H,1-7H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of (2S,3R,5S,6R)-2,5-ditert-butyl-3-methyl-6-(trifluoromethyl)-1,4-dioxane-2,3,5,6-tetrol?
(2S,3R,5S,6R)-2,5-ditert-butyl-3-methyl-6-(trifluoromethyl)-1,4-dioxane-2,3,5,6-tetrol has a molecular weight of 346.34 g/mol, XLogP of 1.46, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-2,5-ditert-butyl-3-methyl-6-(trifluoromethyl)-1,4-dioxane-2,3,5,6-tetrol is sourced from PubChem (CID 71037501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).