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

IUPACmethyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
SMILESC=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
InChIInChI=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
InChIKeyYMJLVAGGIGCQBK-SFYOKDCNSA-N
MW330.45 g/mol
LogP2.38
Rot. Bonds4

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 Namemethyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
PubChem CID102370642
Molecular FormulaC16H26O5S
Molecular Weight330.45 g/mol
Exact Mass330.15
IUPAC Namemethyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
SMILESC=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
InChIInChI=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
InChIKeyYMJLVAGGIGCQBK-SFYOKDCNSA-N
XLogP2.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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