1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone

C8H12O2 — CID 70317528

IUPAC1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H12O2/c1-5(9)7-4-6-2-3-8(7)10-6/h6-8H,2-4H2,1H3/t6-,7+,8+/m1/s1
InChIKeyAJENGVZEIVIXKF-CSMHCCOUSA-N
MW140.18 g/mol
LogP1.14
Rot. Bonds1

About 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 70317528) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID70317528
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H12O2/c1-5(9)7-4-6-2-3-8(7)10-6/h6-8H,2-4H2,1H3/t6-,7+,8+/m1/s1
InChIKeyAJENGVZEIVIXKF-CSMHCCOUSA-N
XLogP1.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone (CID 70317528) is 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2.
What is the InChIKey of 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is AJENGVZEIVIXKF-CSMHCCOUSA-N. The full InChI is InChI=1S/C8H12O2/c1-5(9)7-4-6-2-3-8(7)10-6/h6-8H,2-4H2,1H3/t6-,7+,8+/m1/s1.
What are the key properties of 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 140.18 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 70317528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).