6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C11H12O4 — CID 78091021

IUPAC6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCOC1=CC2(C)OC(C=C2C(C)=O)C1=O
InChIInChI=1S/C11H12O4/c1-6(12)7-4-8-10(13)9(14-3)5-11(7,2)15-8/h4-5,8H,1-3H3
InChIKeyMHKWQNZQEXOESE-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.77
Rot. Bonds2

About 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 78091021) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID78091021
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCOC1=CC2(C)OC(C=C2C(C)=O)C1=O
InChIInChI=1S/C11H12O4/c1-6(12)7-4-8-10(13)9(14-3)5-11(7,2)15-8/h4-5,8H,1-3H3
InChIKeyMHKWQNZQEXOESE-UHFFFAOYSA-N
XLogP0.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 78091021) is 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is COC1=CC2(C)OC(C=C2C(C)=O)C1=O.
What is the InChIKey of 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is MHKWQNZQEXOESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-6(12)7-4-8-10(13)9(14-3)5-11(7,2)15-8/h4-5,8H,1-3H3.
What are the key properties of 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 208.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-methoxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 78091021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).