(2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate

C13H12O7 — CID 12504948

IUPAC(2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate
SMILESCC(=O)Oc1cccc(OC(C)=O)c(=O)c1OC(C)=O
InChIInChI=1S/C13H12O7/c1-7(14)18-10-5-4-6-11(19-8(2)15)13(12(10)17)20-9(3)16/h4-6H,1-3H3
InChIKeyCMUKXAMQHWHBQO-UHFFFAOYSA-N
MW280.23 g/mol
LogP0.82
Rot. Bonds3

About (2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate

(2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate (PubChem CID 12504948) has the molecular formula C13H12O7 and a molecular weight of 280.23 g/mol. Its IUPAC name is (2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate.

Molecular Properties

Compound Name(2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate
PubChem CID12504948
Molecular FormulaC13H12O7
Molecular Weight280.23 g/mol
Exact Mass280.06
IUPAC Name(2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate
SMILESCC(=O)Oc1cccc(OC(C)=O)c(=O)c1OC(C)=O
InChIInChI=1S/C13H12O7/c1-7(14)18-10-5-4-6-11(19-8(2)15)13(12(10)17)20-9(3)16/h4-6H,1-3H3
InChIKeyCMUKXAMQHWHBQO-UHFFFAOYSA-N
XLogP0.82
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate 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 (2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate?
The IUPAC name of (2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate (CID 12504948) is (2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate.
What is the SMILES notation for (2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate?
The canonical SMILES for (2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate is CC(=O)Oc1cccc(OC(C)=O)c(=O)c1OC(C)=O.
What is the InChIKey of (2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate?
The InChIKey is CMUKXAMQHWHBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O7/c1-7(14)18-10-5-4-6-11(19-8(2)15)13(12(10)17)20-9(3)16/h4-6H,1-3H3.
What are the key properties of (2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate?
(2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate has a molecular weight of 280.23 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate is sourced from PubChem (CID 12504948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).