[(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate

C17H22O5S — CID 10925793

IUPAC[(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)OC(=O)C3C)cc1
InChIInChI=1S/C17H22O5S/c1-11-4-6-14(7-5-11)23(19,20)22-15-10-13-8-9-17(15,3)21-16(18)12(13)2/h4-7,12-13,15H,8-10H2,1-3H3/t12?,13-,15+,17+/m0/s1
InChIKeyUPFGDZNVKZMHDA-HQVNHIIHSA-N
MW338.43 g/mol
LogP2.82
Rot. Bonds3

About [(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate

[(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate (PubChem CID 10925793) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is [(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate
PubChem CID10925793
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name[(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)OC(=O)C3C)cc1
InChIInChI=1S/C17H22O5S/c1-11-4-6-14(7-5-11)23(19,20)22-15-10-13-8-9-17(15,3)21-16(18)12(13)2/h4-7,12-13,15H,8-10H2,1-3H3/t12?,13-,15+,17+/m0/s1
InChIKeyUPFGDZNVKZMHDA-HQVNHIIHSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 7-oxabicyclo[4.1.0]hept-3-ylmethyl ester, reaction products with p-toluenesulfonic acid
CID 91666488
Tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 88563350
[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate
CID 10785003
cis-tert-butyl (1R,2S)-2-methyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 162411529
Bicyclo[2.2.2]octane-1-carboxylic acid, 4-(4-methylphenylsulfonyloxy)-, ethyl ester
CID 579330
[(3R,3aR,5R,7aR)-3,7a-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-5-yl] 4-methylbenzenesulfonate
CID 10914715
Methyl 4-(tosyloxy)cyclohexanecarboxylate
CID 12084919
Ethyl 4-(tosyloxy)cyclohexanecarboxylate
CID 71464327
methyl (1S,2R,4S)-4-(4-methylphenyl)sulfonyloxy-2-phenylcyclohexane-1-carboxylate
CID 88510549
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 88699538
methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 91359335
trans 4-(Toluene-4-sulfonyloxy)-cyclohexanecarboxylic acid tert-butyl ester
CID 117614160

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate (CID 10925793) is [(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)OC(=O)C3C)cc1.
What is the InChIKey of [(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate?
The InChIKey is UPFGDZNVKZMHDA-HQVNHIIHSA-N. The full InChI is InChI=1S/C17H22O5S/c1-11-4-6-14(7-5-11)23(19,20)22-15-10-13-8-9-17(15,3)21-16(18)12(13)2/h4-7,12-13,15H,8-10H2,1-3H3/t12?,13-,15+,17+/m0/s1.
What are the key properties of [(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate?
[(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate has a molecular weight of 338.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,7R)-1,4-dimethyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10925793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).