[7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate

C13H20O6S2 — CID 90482392

IUPAC[7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1C2C=CC(C1COS(C)(=O)=O)C1CC21
InChIInChI=1S/C13H20O6S2/c1-20(14,15)18-6-12-8-3-4-9(11-5-10(8)11)13(12)7-19-21(2,16)17/h3-4,8-13H,5-7H2,1-2H3
InChIKeyAANDNWOQWGVROB-UHFFFAOYSA-N
MW336.43 g/mol
LogP0.62
Rot. Bonds6

About [7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate

[7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate (PubChem CID 90482392) has the molecular formula C13H20O6S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is [7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate.

Molecular Properties

Compound Name[7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate
PubChem CID90482392
Molecular FormulaC13H20O6S2
Molecular Weight336.43 g/mol
Exact Mass336.07
IUPAC Name[7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1C2C=CC(C1COS(C)(=O)=O)C1CC21
InChIInChI=1S/C13H20O6S2/c1-20(14,15)18-6-12-8-3-4-9(11-5-10(8)11)13(12)7-19-21(2,16)17/h3-4,8-13H,5-7H2,1-2H3
InChIKeyAANDNWOQWGVROB-UHFFFAOYSA-N
XLogP0.62
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate 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 [7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate?
The IUPAC name of [7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate (CID 90482392) is [7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate.
What is the SMILES notation for [7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate?
The canonical SMILES for [7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate is CS(=O)(=O)OCC1C2C=CC(C1COS(C)(=O)=O)C1CC21.
What is the InChIKey of [7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate?
The InChIKey is AANDNWOQWGVROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6S2/c1-20(14,15)18-6-12-8-3-4-9(11-5-10(8)11)13(12)7-19-21(2,16)17/h3-4,8-13H,5-7H2,1-2H3.
What are the key properties of [7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate?
[7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate has a molecular weight of 336.43 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate is sourced from PubChem (CID 90482392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).