4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane

C11H18O7S — CID 171753796

IUPAC4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
SMILESCC1OC2OC3C(CS(C)(=O)=O)OC(C)OC3C2O1
InChIInChI=1S/C11H18O7S/c1-5-14-7(4-19(3,12)13)8-9(15-5)10-11(18-8)17-6(2)16-10/h5-11H,4H2,1-3H3
InChIKeyYXUMBMPWTPHQRC-UHFFFAOYSA-N
MW294.33 g/mol
LogP-0.35
Rot. Bonds2

About 4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane

4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane (PubChem CID 171753796) has the molecular formula C11H18O7S and a molecular weight of 294.33 g/mol. Its IUPAC name is 4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
PubChem CID171753796
Molecular FormulaC11H18O7S
Molecular Weight294.33 g/mol
Exact Mass294.08
IUPAC Name4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
SMILESCC1OC2OC3C(CS(C)(=O)=O)OC(C)OC3C2O1
InChIInChI=1S/C11H18O7S/c1-5-14-7(4-19(3,12)13)8-9(15-5)10-11(18-8)17-6(2)16-10/h5-11H,4H2,1-3H3
InChIKeyYXUMBMPWTPHQRC-UHFFFAOYSA-N
XLogP-0.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane 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 4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of 4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane (CID 171753796) is 4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for 4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for 4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane is CC1OC2OC3C(CS(C)(=O)=O)OC(C)OC3C2O1.
What is the InChIKey of 4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
The InChIKey is YXUMBMPWTPHQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O7S/c1-5-14-7(4-19(3,12)13)8-9(15-5)10-11(18-8)17-6(2)16-10/h5-11H,4H2,1-3H3.
What are the key properties of 4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane?
4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane has a molecular weight of 294.33 g/mol, XLogP of -0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dimethyl-9-(methylsulfonylmethyl)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 171753796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).