[(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate

C16H20O4S — CID 125035873

IUPAC[(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]2(C)C[C@H]3C[C@H]2[C@@H]2O[C@H]32)cc1
InChIInChI=1S/C16H20O4S/c1-10-3-5-12(6-4-10)21(17,18)19-9-16(2)8-11-7-13(16)15-14(11)20-15/h3-6,11,13-15H,7-9H2,1-2H3/t11-,13+,14-,15+,16+/m1/s1
InChIKeyRZFQDTSLWXFNGK-GAUGTXIDSA-N
MW308.40 g/mol
LogP2.51
Rot. Bonds4

About [(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate

[(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate (PubChem CID 125035873) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is [(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate
PubChem CID125035873
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name[(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@]2(C)C[C@H]3C[C@H]2[C@@H]2O[C@H]32)cc1
InChIInChI=1S/C16H20O4S/c1-10-3-5-12(6-4-10)21(17,18)19-9-16(2)8-11-7-13(16)15-14(11)20-15/h3-6,11,13-15H,7-9H2,1-2H3/t11-,13+,14-,15+,16+/m1/s1
InChIKeyRZFQDTSLWXFNGK-GAUGTXIDSA-N
XLogP2.51
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate (CID 125035873) is [(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@]2(C)C[C@H]3C[C@H]2[C@@H]2O[C@H]32)cc1.
What is the InChIKey of [(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is RZFQDTSLWXFNGK-GAUGTXIDSA-N. The full InChI is InChI=1S/C16H20O4S/c1-10-3-5-12(6-4-10)21(17,18)19-9-16(2)8-11-7-13(16)15-14(11)20-15/h3-6,11,13-15H,7-9H2,1-2H3/t11-,13+,14-,15+,16+/m1/s1.
What are the key properties of [(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate?
[(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 308.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R,6R)-6-methyl-3-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 125035873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).