4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one

C13H22O2 — CID 70206328

IUPAC4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one
SMILESCC(=O)CCC12O[C@H](C[C@H]1C)CC2(C)C
InChIInChI=1S/C13H22O2/c1-9-7-11-8-12(3,4)13(9,15-11)6-5-10(2)14/h9,11H,5-8H2,1-4H3/t9-,11-,13?/m1/s1
InChIKeyMYQGWGAPXJTIBZ-FCRFXOBJSA-N
MW210.32 g/mol
LogP2.95
Rot. Bonds3

About 4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one

4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one (PubChem CID 70206328) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one
PubChem CID70206328
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one
SMILESCC(=O)CCC12O[C@H](C[C@H]1C)CC2(C)C
InChIInChI=1S/C13H22O2/c1-9-7-11-8-12(3,4)13(9,15-11)6-5-10(2)14/h9,11H,5-8H2,1-4H3/t9-,11-,13?/m1/s1
InChIKeyMYQGWGAPXJTIBZ-FCRFXOBJSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one?
The IUPAC name of 4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one (CID 70206328) is 4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one.
What is the SMILES notation for 4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one?
The canonical SMILES for 4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one is CC(=O)CCC12O[C@H](C[C@H]1C)CC2(C)C.
What is the InChIKey of 4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one?
The InChIKey is MYQGWGAPXJTIBZ-FCRFXOBJSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-7-11-8-12(3,4)13(9,15-11)6-5-10(2)14/h9,11H,5-8H2,1-4H3/t9-,11-,13?/m1/s1.
What are the key properties of 4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one?
4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,6R)-2,2,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]butan-2-one is sourced from PubChem (CID 70206328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).