[(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate

C20H24O6S — CID 44597237

IUPAC[(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate
SMILESCCOC1(OCC)C[C@H]2C=C[C@@H]1C=C(OS(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C20H24O6S/c1-4-24-20(25-5-2)13-15-8-9-16(20)12-18(19(15)21)26-27(22,23)17-10-6-14(3)7-11-17/h6-12,15-16H,4-5,13H2,1-3H3/t15-,16-/m1/s1
InChIKeySUONYUTZBNYVDD-HZPDHXFCSA-N
MW392.47 g/mol
LogP3.13
Rot. Bonds7

About [(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate

[(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate (PubChem CID 44597237) has the molecular formula C20H24O6S and a molecular weight of 392.47 g/mol. Its IUPAC name is [(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate
PubChem CID44597237
Molecular FormulaC20H24O6S
Molecular Weight392.47 g/mol
Exact Mass392.13
IUPAC Name[(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate
SMILESCCOC1(OCC)C[C@H]2C=C[C@@H]1C=C(OS(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C20H24O6S/c1-4-24-20(25-5-2)13-15-8-9-16(20)12-18(19(15)21)26-27(22,23)17-10-6-14(3)7-11-17/h6-12,15-16H,4-5,13H2,1-3H3/t15-,16-/m1/s1
InChIKeySUONYUTZBNYVDD-HZPDHXFCSA-N
XLogP3.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-5,5-diethoxy-3-(4-methylphenyl)sulfonylcyclopent-2-en-1-ol
CID 10616125
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
(6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2786026
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate
CID 89268299
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
[(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate
CID 12702303
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
CID 157205291

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate (CID 44597237) is [(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate is CCOC1(OCC)C[C@H]2C=C[C@@H]1C=C(OS(=O)(=O)c1ccc(C)cc1)C2=O.
What is the InChIKey of [(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate?
The InChIKey is SUONYUTZBNYVDD-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H24O6S/c1-4-24-20(25-5-2)13-15-8-9-16(20)12-18(19(15)21)26-27(22,23)17-10-6-14(3)7-11-17/h6-12,15-16H,4-5,13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of [(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate?
[(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate has a molecular weight of 392.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8,8-diethoxy-4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 44597237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).