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

C14H25F3O4 — CID 71037474

IUPAC(2R,3S,5R,6S)-3,6-ditert-butyl-2-methyl-5-(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(C)O
InChIInChI=1S/C14H25F3O4/c1-10(2,3)8-12(7,18)20-9(11(4,5)6)13(19,21-8)14(15,16)17/h8-9,18-19H,1-7H3/t8-,9-,12+,13+/m0/s1
InChIKeyWUJAAJNWDKGMCH-RBJBARPLSA-N
MW314.34 g/mol
LogP2.82
Rot. Bonds

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

(2R,3S,5R,6S)-3,6-ditert-butyl-2-methyl-5-(trifluoromethyl)-1,4-dioxane-2,5-diol (PubChem CID 71037474) has the molecular formula C14H25F3O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2R,3S,5R,6S)-3,6-ditert-butyl-2-methyl-5-(trifluoromethyl)-1,4-dioxane-2,5-diol.

Molecular Properties

Compound Name(2R,3S,5R,6S)-3,6-ditert-butyl-2-methyl-5-(trifluoromethyl)-1,4-dioxane-2,5-diol
PubChem CID71037474
Molecular FormulaC14H25F3O4
Molecular Weight314.34 g/mol
Exact Mass314.17
IUPAC Name(2R,3S,5R,6S)-3,6-ditert-butyl-2-methyl-5-(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(C)O
InChIInChI=1S/C14H25F3O4/c1-10(2,3)8-12(7,18)20-9(11(4,5)6)13(19,21-8)14(15,16)17/h8-9,18-19H,1-7H3/t8-,9-,12+,13+/m0/s1
InChIKeyWUJAAJNWDKGMCH-RBJBARPLSA-N
XLogP2.82
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-3,6-ditert-butyl-2-methyl-5-(trifluoromethyl)-1,4-dioxane-2,5-diol?
The IUPAC name of (2R,3S,5R,6S)-3,6-ditert-butyl-2-methyl-5-(trifluoromethyl)-1,4-dioxane-2,5-diol (CID 71037474) is (2R,3S,5R,6S)-3,6-ditert-butyl-2-methyl-5-(trifluoromethyl)-1,4-dioxane-2,5-diol.
What is the SMILES notation for (2R,3S,5R,6S)-3,6-ditert-butyl-2-methyl-5-(trifluoromethyl)-1,4-dioxane-2,5-diol?
The canonical SMILES for (2R,3S,5R,6S)-3,6-ditert-butyl-2-methyl-5-(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(C)O.
What is the InChIKey of (2R,3S,5R,6S)-3,6-ditert-butyl-2-methyl-5-(trifluoromethyl)-1,4-dioxane-2,5-diol?
The InChIKey is WUJAAJNWDKGMCH-RBJBARPLSA-N. The full InChI is InChI=1S/C14H25F3O4/c1-10(2,3)8-12(7,18)20-9(11(4,5)6)13(19,21-8)14(15,16)17/h8-9,18-19H,1-7H3/t8-,9-,12+,13+/m0/s1.
What are the key properties of (2R,3S,5R,6S)-3,6-ditert-butyl-2-methyl-5-(trifluoromethyl)-1,4-dioxane-2,5-diol?
(2R,3S,5R,6S)-3,6-ditert-butyl-2-methyl-5-(trifluoromethyl)-1,4-dioxane-2,5-diol has a molecular weight of 314.34 g/mol, XLogP of 2.82, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-3,6-ditert-butyl-2-methyl-5-(trifluoromethyl)-1,4-dioxane-2,5-diol is sourced from PubChem (CID 71037474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).