[(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate

C11H20O4 — CID 134895049

IUPAC[(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)O[C@H](C(C)(C)C)O1
InChIInChI=1S/C11H20O4/c1-7-6-9(14-8(2)12)15-10(13-7)11(3,4)5/h7,9-10H,6H2,1-5H3/t7-,9-,10-/m0/s1
InChIKeyJSVLCHUSZMGHMI-HGNGGELXSA-N
MW216.28 g/mol
LogP2.07
Rot. Bonds1

About [(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate

[(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate (PubChem CID 134895049) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is [(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate
PubChem CID134895049
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name[(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](C)O[C@H](C(C)(C)C)O1
InChIInChI=1S/C11H20O4/c1-7-6-9(14-8(2)12)15-10(13-7)11(3,4)5/h7,9-10H,6H2,1-5H3/t7-,9-,10-/m0/s1
InChIKeyJSVLCHUSZMGHMI-HGNGGELXSA-N
XLogP2.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate?
The IUPAC name of [(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate (CID 134895049) is [(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate.
What is the SMILES notation for [(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate?
The canonical SMILES for [(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate is CC(=O)O[C@@H]1C[C@H](C)O[C@H](C(C)(C)C)O1.
What is the InChIKey of [(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate?
The InChIKey is JSVLCHUSZMGHMI-HGNGGELXSA-N. The full InChI is InChI=1S/C11H20O4/c1-7-6-9(14-8(2)12)15-10(13-7)11(3,4)5/h7,9-10H,6H2,1-5H3/t7-,9-,10-/m0/s1.
What are the key properties of [(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate?
[(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate has a molecular weight of 216.28 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6S)-2-tert-butyl-6-methyl-1,3-dioxan-4-yl] acetate is sourced from PubChem (CID 134895049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).