1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone

C10H14O2 — CID 134961546

IUPAC1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H]2C=C(C)C[C@@H]1O2
InChIInChI=1S/C10H14O2/c1-6-3-8-5-9(7(2)11)10(4-6)12-8/h3,8-10H,4-5H2,1-2H3/t8-,9+,10+/m1/s1
InChIKeyPPVJMPDIPKLHDM-UTLUCORTSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds1

About 1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone

1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone (PubChem CID 134961546) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone
PubChem CID134961546
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@H]2C=C(C)C[C@@H]1O2
InChIInChI=1S/C10H14O2/c1-6-3-8-5-9(7(2)11)10(4-6)12-8/h3,8-10H,4-5H2,1-2H3/t8-,9+,10+/m1/s1
InChIKeyPPVJMPDIPKLHDM-UTLUCORTSA-N
XLogP1.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone?
The IUPAC name of 1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone (CID 134961546) is 1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone.
What is the SMILES notation for 1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone?
The canonical SMILES for 1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone is CC(=O)[C@@H]1C[C@H]2C=C(C)C[C@@H]1O2.
What is the InChIKey of 1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone?
The InChIKey is PPVJMPDIPKLHDM-UTLUCORTSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-3-8-5-9(7(2)11)10(4-6)12-8/h3,8-10H,4-5H2,1-2H3/t8-,9+,10+/m1/s1.
What are the key properties of 1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone?
1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone has a molecular weight of 166.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R)-3-methyl-8-oxabicyclo[3.2.1]oct-2-en-6-yl]ethanone is sourced from PubChem (CID 134961546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).