1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone

C13H18O2 — CID 134969426

IUPAC1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone
SMILESCC(=O)C12CCCC1[C@H]1C=C(C)C[C@@H]2O1
InChIInChI=1S/C13H18O2/c1-8-6-11-10-4-3-5-13(10,9(2)14)12(7-8)15-11/h6,10-12H,3-5,7H2,1-2H3/t10?,11-,12+,13?/m1/s1
InChIKeyQMIMAROLVHLXQN-QBHFIFKDSA-N
MW206.28 g/mol
LogP2.48
Rot. Bonds1

About 1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone

1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone (PubChem CID 134969426) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone
PubChem CID134969426
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone
SMILESCC(=O)C12CCCC1[C@H]1C=C(C)C[C@@H]2O1
InChIInChI=1S/C13H18O2/c1-8-6-11-10-4-3-5-13(10,9(2)14)12(7-8)15-11/h6,10-12H,3-5,7H2,1-2H3/t10?,11-,12+,13?/m1/s1
InChIKeyQMIMAROLVHLXQN-QBHFIFKDSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.48
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,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone?
The IUPAC name of 1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone (CID 134969426) is 1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone?
The canonical SMILES for 1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone is CC(=O)C12CCCC1[C@H]1C=C(C)C[C@@H]2O1.
What is the InChIKey of 1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone?
The InChIKey is QMIMAROLVHLXQN-QBHFIFKDSA-N. The full InChI is InChI=1S/C13H18O2/c1-8-6-11-10-4-3-5-13(10,9(2)14)12(7-8)15-11/h6,10-12H,3-5,7H2,1-2H3/t10?,11-,12+,13?/m1/s1.
What are the key properties of 1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone?
1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone has a molecular weight of 206.28 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,7R)-9-methyl-11-oxatricyclo[5.3.1.02,6]undec-8-en-2-yl]ethanone is sourced from PubChem (CID 134969426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).