[(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate

C11H18O6S2 — CID 100896210

IUPAC[(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1[C@H](COS(C)(=O)=O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C11H18O6S2/c1-18(12,13)16-6-10-8-3-4-9(5-8)11(10)7-17-19(2,14)15/h3-4,8-11H,5-7H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyAPMIZYLSEZLHRJ-UKKRHICBSA-N
MW310.39 g/mol
LogP0.38
Rot. Bonds6

About [(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate

[(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate (PubChem CID 100896210) has the molecular formula C11H18O6S2 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate
PubChem CID100896210
Molecular FormulaC11H18O6S2
Molecular Weight310.39 g/mol
Exact Mass310.05
IUPAC Name[(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1[C@H](COS(C)(=O)=O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C11H18O6S2/c1-18(12,13)16-6-10-8-3-4-9(5-8)11(10)7-17-19(2,14)15/h3-4,8-11H,5-7H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyAPMIZYLSEZLHRJ-UKKRHICBSA-N
XLogP0.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.38
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 [(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-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 [(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate?
The IUPAC name of [(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate (CID 100896210) is [(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate.
What is the SMILES notation for [(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate?
The canonical SMILES for [(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1[C@H](COS(C)(=O)=O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate?
The InChIKey is APMIZYLSEZLHRJ-UKKRHICBSA-N. The full InChI is InChI=1S/C11H18O6S2/c1-18(12,13)16-6-10-8-3-4-9(5-8)11(10)7-17-19(2,14)15/h3-4,8-11H,5-7H2,1-2H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of [(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate?
[(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate has a molecular weight of 310.39 g/mol, XLogP of 0.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R)-3-(methylsulfonyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl methanesulfonate is sourced from PubChem (CID 100896210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).