[(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate

C20H28O5S — CID 102472442

IUPAC[(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@]3(C)CC(=O)[C@H]2C[C@@H]3OC(C)(C)C)cc1
InChIInChI=1S/C20H28O5S/c1-13-6-8-14(9-7-13)26(22,23)25-17-12-20(5)11-16(21)15(17)10-18(20)24-19(2,3)4/h6-9,15,17-18H,10-12H2,1-5H3/t15-,17+,18+,20-/m1/s1
InChIKeyPKQPVSPFBRRXED-HGKSCXNLSA-N
MW380.51 g/mol
LogP3.64
Rot. Bonds4

About [(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate

[(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate (PubChem CID 102472442) has the molecular formula C20H28O5S and a molecular weight of 380.51 g/mol. Its IUPAC name is [(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate
PubChem CID102472442
Molecular FormulaC20H28O5S
Molecular Weight380.51 g/mol
Exact Mass380.17
IUPAC Name[(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@]3(C)CC(=O)[C@H]2C[C@@H]3OC(C)(C)C)cc1
InChIInChI=1S/C20H28O5S/c1-13-6-8-14(9-7-13)26(22,23)25-17-12-20(5)11-16(21)15(17)10-18(20)24-19(2,3)4/h6-9,15,17-18H,10-12H2,1-5H3/t15-,17+,18+,20-/m1/s1
InChIKeyPKQPVSPFBRRXED-HGKSCXNLSA-N
XLogP3.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate (CID 102472442) is [(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2C[C@@]3(C)CC(=O)[C@H]2C[C@@H]3OC(C)(C)C)cc1.
What is the InChIKey of [(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate?
The InChIKey is PKQPVSPFBRRXED-HGKSCXNLSA-N. The full InChI is InChI=1S/C20H28O5S/c1-13-6-8-14(9-7-13)26(22,23)25-17-12-20(5)11-16(21)15(17)10-18(20)24-19(2,3)4/h6-9,15,17-18H,10-12H2,1-5H3/t15-,17+,18+,20-/m1/s1.
What are the key properties of [(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate?
[(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate has a molecular weight of 380.51 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102472442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).