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

C16H28O5S — CID 15431444

IUPACmethyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H](C)[C@H]1C[C@H]2C(C)C
InChIInChI=1S/C16H28O5S/c1-9(2)11-7-13-10(3)14(21-22(6,18)19)12(11)8-16(13,4)15(17)20-5/h9-14H,7-8H2,1-6H3/t10-,11-,12-,13+,14-,16+/m0/s1
InChIKeyDTTVYMAXIZEIFC-SFYOKDCNSA-N
MW332.46 g/mol
LogP2.46
Rot. Bonds4

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

methyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate (PubChem CID 15431444) has the molecular formula C16H28O5S and a molecular weight of 332.46 g/mol. Its IUPAC name is methyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate
PubChem CID15431444
Molecular FormulaC16H28O5S
Molecular Weight332.46 g/mol
Exact Mass332.17
IUPAC Namemethyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H](C)[C@H]1C[C@H]2C(C)C
InChIInChI=1S/C16H28O5S/c1-9(2)11-7-13-10(3)14(21-22(6,18)19)12(11)8-16(13,4)15(17)20-5/h9-14H,7-8H2,1-6H3/t10-,11-,12-,13+,14-,16+/m0/s1
InChIKeyDTTVYMAXIZEIFC-SFYOKDCNSA-N
XLogP2.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

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
methyl (1S,3R,5R,6S,7S,9S)-3,9-dimethyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-9-carboxylate
CID 11529221
[(1R,2R,4S,5S,6S,8S)-5-(chloromethylsulfinyloxy)-2,6-dimethyl-8-propan-2-yl-2-bicyclo[2.2.2]octanyl]methyl methanesulfonate
CID 102370647
methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate
CID 177418994
methyl (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 6427528
acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 144931340
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
methyl 5-methyl-2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298643
1,1-dimethyl-2-(2-propan-2-ylcyclopropyl)cyclopropane
CID 123309747
methyl 2,2,7-trimethylbicyclo[4.1.0]heptane-1-carboxylate
CID 70465745
cis-methyl (1S,2S)-2-propan-2-ylcyclobutane-1-carboxylate
CID 59802095
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate (CID 15431444) is methyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@]1(C)C[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H](C)[C@H]1C[C@H]2C(C)C.
What is the InChIKey of methyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is DTTVYMAXIZEIFC-SFYOKDCNSA-N. The full InChI is InChI=1S/C16H28O5S/c1-9(2)11-7-13-10(3)14(21-22(6,18)19)12(11)8-16(13,4)15(17)20-5/h9-14H,7-8H2,1-6H3/t10-,11-,12-,13+,14-,16+/m0/s1.
What are the key properties of methyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate?
methyl (1R,2R,4S,5S,6S,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 332.46 g/mol, XLogP of 2.46, 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,8S)-2,6-dimethyl-5-methylsulfonyloxy-8-propan-2-ylbicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 15431444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).