Methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate

C₁₆H₂₆O₅S — CID 102370642

About Methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate

Methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate (PubChem CID 102370642) has the molecular formula C₁₆H₂₆O₅S and a molecular weight of 330.45 g/mol. Its IUPAC name is methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: Methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 102370642
• Molecular Formula: C₁₆H₂₆O₅S
• Molecular Weight: 330.45 g/mol
• Exact Mass: 330.15
• IUPAC Name: methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
• SMILES: C=C(C)[C@@H]1C[C@@H]2[C@H](C)[C@H](OS(C)(=O)=O)[C@H]1C[C@@]2(C)C(=O)OC
• InChI: InChI=1S/C16H26O5S/c1-9(2)11-7-13-10(3)14(21-22(6,18)19)12(11)8-16(13,4)15(17)20-5/h10-14H,1,7-8H2,2-6H3/t10-,11-,12-,13+,14-,16+/m0/s1
• InChIKey: YMJLVAGGIGCQBK-SFYOKDCNSA-N
• XLogP: 2.38
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.45
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of Methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate (CID 102370642) is methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for Methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for Methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate is C=C(C)[C@@H]1C[C@@H]2[C@H](C)[C@H](OS(C)(=O)=O)[C@H]1C[C@@]2(C)C(=O)OC.

What is the InChIKey of Methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is YMJLVAGGIGCQBK-SFYOKDCNSA-N. The full InChI is InChI=1S/C16H26O5S/c1-9(2)11-7-13-10(3)14(21-22(6,18)19)12(11)8-16(13,4)15(17)20-5/h10-14H,1,7-8H2,2-6H3/t10-,11-,12-,13+,14-,16+/m0/s1.

What are the key properties of Methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?

Methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 102370642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102370642 — identifiers, structure, computed properties (public domain)

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