2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone

C12H12O6 — CID 126639747

IUPAC2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
SMILESCC12C(=O)OC(=O)C1CC1CCC2C(=O)OC1=O
InChIInChI=1S/C12H12O6/c1-12-6-3-2-5(8(13)17-9(6)14)4-7(12)10(15)18-11(12)16/h5-7H,2-4H2,1H3
InChIKeyDXHMHPHHEBAFGH-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.19
Rot. Bonds

About 2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone

2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone (PubChem CID 126639747) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone.

Molecular Properties

Compound Name2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
PubChem CID126639747
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
SMILESCC12C(=O)OC(=O)C1CC1CCC2C(=O)OC1=O
InChIInChI=1S/C12H12O6/c1-12-6-3-2-5(8(13)17-9(6)14)4-7(12)10(15)18-11(12)16/h5-7H,2-4H2,1H3
InChIKeyDXHMHPHHEBAFGH-UHFFFAOYSA-N
XLogP0.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone?
The IUPAC name of 2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone (CID 126639747) is 2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone.
What is the SMILES notation for 2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone?
The canonical SMILES for 2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone is CC12C(=O)OC(=O)C1CC1CCC2C(=O)OC1=O.
What is the InChIKey of 2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone?
The InChIKey is DXHMHPHHEBAFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-12-6-3-2-5(8(13)17-9(6)14)4-7(12)10(15)18-11(12)16/h5-7H,2-4H2,1H3.
What are the key properties of 2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone?
2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone has a molecular weight of 252.22 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone is sourced from PubChem (CID 126639747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).