1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone

C11H18O2 — CID 134872792

IUPAC1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone
SMILESCC(=O)[C@@]12CCC(O1)[C@@H](C)C[C@H]2C
InChIInChI=1S/C11H18O2/c1-7-6-8(2)11(9(3)12)5-4-10(7)13-11/h7-8,10H,4-6H2,1-3H3/t7-,8+,10?,11-/m0/s1
InChIKeyMMYZNMXCJNOXTE-MAWKXKIJSA-N
MW182.26 g/mol
LogP2.17
Rot. Bonds1

About 1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone

1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone (PubChem CID 134872792) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone
PubChem CID134872792
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone
SMILESCC(=O)[C@@]12CCC(O1)[C@@H](C)C[C@H]2C
InChIInChI=1S/C11H18O2/c1-7-6-8(2)11(9(3)12)5-4-10(7)13-11/h7-8,10H,4-6H2,1-3H3/t7-,8+,10?,11-/m0/s1
InChIKeyMMYZNMXCJNOXTE-MAWKXKIJSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone?
The IUPAC name of 1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone (CID 134872792) is 1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone is CC(=O)[C@@]12CCC(O1)[C@@H](C)C[C@H]2C.
What is the InChIKey of 1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone?
The InChIKey is MMYZNMXCJNOXTE-MAWKXKIJSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-6-8(2)11(9(3)12)5-4-10(7)13-11/h7-8,10H,4-6H2,1-3H3/t7-,8+,10?,11-/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone?
1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone has a molecular weight of 182.26 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4S)-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-1-yl]ethanone is sourced from PubChem (CID 134872792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).