6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one

C11H12O2 — CID 12789271

IUPAC6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one
SMILESCC1=C2CCCC23OC1C=CC3=O
InChIInChI=1S/C11H12O2/c1-7-8-3-2-6-11(8)10(12)5-4-9(7)13-11/h4-5,9H,2-3,6H2,1H3
InChIKeyWSQHZIMSDCUQMY-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.76
Rot. Bonds

About 6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one

6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one (PubChem CID 12789271) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one.

Molecular Properties

Compound Name6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one
PubChem CID12789271
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one
SMILESCC1=C2CCCC23OC1C=CC3=O
InChIInChI=1S/C11H12O2/c1-7-8-3-2-6-11(8)10(12)5-4-9(7)13-11/h4-5,9H,2-3,6H2,1H3
InChIKeyWSQHZIMSDCUQMY-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.76
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 6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one?
The IUPAC name of 6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one (CID 12789271) is 6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one.
What is the SMILES notation for 6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one?
The canonical SMILES for 6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one is CC1=C2CCCC23OC1C=CC3=O.
What is the InChIKey of 6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one?
The InChIKey is WSQHZIMSDCUQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-7-8-3-2-6-11(8)10(12)5-4-9(7)13-11/h4-5,9H,2-3,6H2,1H3.
What are the key properties of 6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one?
6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one has a molecular weight of 176.22 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-11-oxatricyclo[5.3.1.01,5]undeca-5,8-dien-10-one is sourced from PubChem (CID 12789271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).