[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate

C20H28O6S — CID 23584509

IUPAC[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@]3(C)CC(=O)O[C@@H]2C[C@@H]3OC(C)(C)C)cc1
InChIInChI=1S/C20H28O6S/c1-13-6-8-14(9-7-13)27(22,23)26-16-11-20(5)12-18(21)24-15(16)10-17(20)25-19(2,3)4/h6-9,15-17H,10-12H2,1-5H3/t15-,16+,17+,20+/m1/s1
InChIKeyUBTKUSPSDONGBU-YLAKUSLOSA-N
MW396.51 g/mol
LogP3.37
Rot. Bonds4

About [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate

[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate (PubChem CID 23584509) has the molecular formula C20H28O6S and a molecular weight of 396.51 g/mol. Its IUPAC name is [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate
PubChem CID23584509
Molecular FormulaC20H28O6S
Molecular Weight396.51 g/mol
Exact Mass396.16
IUPAC Name[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@]3(C)CC(=O)O[C@@H]2C[C@@H]3OC(C)(C)C)cc1
InChIInChI=1S/C20H28O6S/c1-13-6-8-14(9-7-13)27(22,23)26-16-11-20(5)12-18(21)24-15(16)10-17(20)25-19(2,3)4/h6-9,15-17H,10-12H2,1-5H3/t15-,16+,17+,20+/m1/s1
InChIKeyUBTKUSPSDONGBU-YLAKUSLOSA-N
XLogP3.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

Methyl (1R,3R,4S,5R)-3-(acetyloxy)-4-hydroxy-5-(((4-methylphenyl)sulfonyl)oxy)cyclohexanecarboxylate
CID 165340367
[(5R,6S,8R)-2-oxo-8-prop-1-en-2-yl-1-oxaspiro[4.5]decan-6-yl] 4-methylbenzenesulfonate
CID 10785003
methyl (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-4-methoxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 16743663
6-Methyl-11,12-dioxatricyclo[7.2.1.0(1,6)]dodecan-5-ol-8-carboxylic acid, methyl ester p-tosylate
CID 617369
[(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 (1R,3S,5R)-3-acetyloxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 11474172
1-Oxo-2-oxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 71464237
methyl (3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 88551635
[(5S)-2,3,4,5,6-pentaacetyloxy-4-[2-(4-methylphenyl)sulfonyloxyethyl]cyclohexyl] acetate
CID 89856769
[(5S)-2,3,4,5,6-pentaacetyloxy-4-[3-(4-methylphenyl)sulfonyloxypropyl]cyclohexyl] acetate
CID 89856771
methyl (1S,3R,4R,5S)-3-acetyloxy-4-methyl-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 91359335
Ethyl 1-ethyl-4-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
CID 121364082

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate (CID 23584509) is [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2C[C@@]3(C)CC(=O)O[C@@H]2C[C@@H]3OC(C)(C)C)cc1.
What is the InChIKey of [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate?
The InChIKey is UBTKUSPSDONGBU-YLAKUSLOSA-N. The full InChI is InChI=1S/C20H28O6S/c1-13-6-8-14(9-7-13)27(22,23)26-16-11-20(5)12-18(21)24-15(16)10-17(20)25-19(2,3)4/h6-9,15-17H,10-12H2,1-5H3/t15-,16+,17+,20+/m1/s1.
What are the key properties of [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate?
[(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate has a molecular weight of 396.51 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,7S,9S)-5-methyl-9-[(2-methylpropan-2-yl)oxy]-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23584509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).