1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one

C12H18O4 — CID 68971583

IUPAC1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one
SMILESCC1(C)OC2C(O1)C1(C)CC(=O)CC2(C)O1
InChIInChI=1S/C12H18O4/c1-10(2)14-8-9(15-10)12(4)6-7(13)5-11(8,3)16-12/h8-9H,5-6H2,1-4H3
InChIKeyCFGZSXWIAPHZMD-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.42
Rot. Bonds

About 1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one

1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one (PubChem CID 68971583) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one.

Molecular Properties

Compound Name1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one
PubChem CID68971583
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one
SMILESCC1(C)OC2C(O1)C1(C)CC(=O)CC2(C)O1
InChIInChI=1S/C12H18O4/c1-10(2)14-8-9(15-10)12(4)6-7(13)5-11(8,3)16-12/h8-9H,5-6H2,1-4H3
InChIKeyCFGZSXWIAPHZMD-UHFFFAOYSA-N
XLogP1.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-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 1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The IUPAC name of 1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one (CID 68971583) is 1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one.
What is the SMILES notation for 1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The canonical SMILES for 1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one is CC1(C)OC2C(O1)C1(C)CC(=O)CC2(C)O1.
What is the InChIKey of 1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The InChIKey is CFGZSXWIAPHZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-10(2)14-8-9(15-10)12(4)6-7(13)5-11(8,3)16-12/h8-9H,5-6H2,1-4H3.
What are the key properties of 1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one?
1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one has a molecular weight of 226.27 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one is sourced from PubChem (CID 68971583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).