(1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane

C12H22O — CID 23264865

IUPAC(1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane
SMILESCC1[C@@H]2CCC[C@H]1[C@H](C(C)(C)C)O2
InChIInChI=1S/C12H22O/c1-8-9-6-5-7-10(8)13-11(9)12(2,3)4/h8-11H,5-7H2,1-4H3/t8?,9-,10+,11-/m1/s1
InChIKeyURHVLLSSWLLYGK-HUAZRZQGSA-N
MW182.31 g/mol
LogP3.24
Rot. Bonds

About (1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane

(1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane (PubChem CID 23264865) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane
PubChem CID23264865
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane
SMILESCC1[C@@H]2CCC[C@H]1[C@H](C(C)(C)C)O2
InChIInChI=1S/C12H22O/c1-8-9-6-5-7-10(8)13-11(9)12(2,3)4/h8-11H,5-7H2,1-4H3/t8?,9-,10+,11-/m1/s1
InChIKeyURHVLLSSWLLYGK-HUAZRZQGSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane (CID 23264865) is (1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane is CC1[C@@H]2CCC[C@H]1[C@H](C(C)(C)C)O2.
What is the InChIKey of (1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane?
The InChIKey is URHVLLSSWLLYGK-HUAZRZQGSA-N. The full InChI is InChI=1S/C12H22O/c1-8-9-6-5-7-10(8)13-11(9)12(2,3)4/h8-11H,5-7H2,1-4H3/t8?,9-,10+,11-/m1/s1.
What are the key properties of (1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane?
(1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane has a molecular weight of 182.31 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-7-tert-butyl-8-methyl-6-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 23264865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).