(1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane

C15H28O2 — CID 58338772

IUPAC(1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane
SMILESCC1O[C@]2(C)C(C)(C)O[C@@]1(C(C)(C)C)C2(C)C
InChIInChI=1S/C15H28O2/c1-10-15(11(2,3)4)12(5,6)14(9,16-10)13(7,8)17-15/h10H,1-9H3/t10?,14-,15-/m0/s1
InChIKeyGEIBAUMXAXPXIO-YSYSQYOCSA-N
MW240.39 g/mol
LogP3.78
Rot. Bonds

About (1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane

(1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane (PubChem CID 58338772) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane
PubChem CID58338772
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane
SMILESCC1O[C@]2(C)C(C)(C)O[C@@]1(C(C)(C)C)C2(C)C
InChIInChI=1S/C15H28O2/c1-10-15(11(2,3)4)12(5,6)14(9,16-10)13(7,8)17-15/h10H,1-9H3/t10?,14-,15-/m0/s1
InChIKeyGEIBAUMXAXPXIO-YSYSQYOCSA-N
XLogP3.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane (CID 58338772) is (1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane is CC1O[C@]2(C)C(C)(C)O[C@@]1(C(C)(C)C)C2(C)C.
What is the InChIKey of (1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane?
The InChIKey is GEIBAUMXAXPXIO-YSYSQYOCSA-N. The full InChI is InChI=1S/C15H28O2/c1-10-15(11(2,3)4)12(5,6)14(9,16-10)13(7,8)17-15/h10H,1-9H3/t10?,14-,15-/m0/s1.
What are the key properties of (1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane?
(1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane has a molecular weight of 240.39 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-tert-butyl-3,3,4,6,7,7-hexamethyl-2,5-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 58338772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).