1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone

C8H12O2 — CID 11600683

IUPAC1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone
SMILESCC(=O)[C@]12CCCC[C@H]1O2
InChIInChI=1S/C8H12O2/c1-6(9)8-5-3-2-4-7(8)10-8/h7H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyIYVLEWWTLSXNMH-HTQZYQBOSA-N
MW140.18 g/mol
LogP1.29
Rot. Bonds1

About 1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone

1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone (PubChem CID 11600683) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone
PubChem CID11600683
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone
SMILESCC(=O)[C@]12CCCC[C@H]1O2
InChIInChI=1S/C8H12O2/c1-6(9)8-5-3-2-4-7(8)10-8/h7H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyIYVLEWWTLSXNMH-HTQZYQBOSA-N
XLogP1.29
TPSA29.60 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 ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone?
The IUPAC name of 1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone (CID 11600683) is 1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone?
The canonical SMILES for 1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone is CC(=O)[C@]12CCCC[C@H]1O2.
What is the InChIKey of 1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone?
The InChIKey is IYVLEWWTLSXNMH-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H12O2/c1-6(9)8-5-3-2-4-7(8)10-8/h7H,2-5H2,1H3/t7-,8-/m1/s1.
What are the key properties of 1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone?
1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone has a molecular weight of 140.18 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-7-oxabicyclo[4.1.0]heptan-1-yl]ethanone is sourced from PubChem (CID 11600683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).