[(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate

C13H20O6S2 — CID 98556082

IUPAC[(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1[C@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1COS(C)(=O)=O
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/t8-,9+,10-,11-,12+,13-/m1/s1
InChIKeyAANDNWOQWGVROB-QRNINRFLSA-N
MW336.43 g/mol
LogP0.62
Rot. Bonds6

About [(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate

[(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate (PubChem CID 98556082) has the molecular formula C13H20O6S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is [(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate
PubChem CID98556082
Molecular FormulaC13H20O6S2
Molecular Weight336.43 g/mol
Exact Mass336.07
IUPAC Name[(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1[C@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1COS(C)(=O)=O
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/t8-,9+,10-,11-,12+,13-/m1/s1
InChIKeyAANDNWOQWGVROB-QRNINRFLSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate?
The IUPAC name of [(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate (CID 98556082) is [(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate.
What is the SMILES notation for [(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate?
The canonical SMILES for [(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1[C@H]2C=C[C@H]([C@H]3C[C@H]23)[C@@H]1COS(C)(=O)=O.
What is the InChIKey of [(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate?
The InChIKey is AANDNWOQWGVROB-QRNINRFLSA-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/t8-,9+,10-,11-,12+,13-/m1/s1.
What are the key properties of [(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate?
[(1S,2S,4S,5R,6S,7R)-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 [(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate is sourced from PubChem (CID 98556082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).