[(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate

C24H34O8S — CID 11005372

IUPAC[(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
SMILESCOCO[C@@]12CC[C@@](C)(C(=O)C1)[C@H]([C@H]1COC(C)(C)O1)[C@H]2COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H34O8S/c1-16-6-8-17(9-7-16)33(26,27)31-13-18-21(19-14-29-22(2,3)32-19)23(4)10-11-24(18,12-20(23)25)30-15-28-5/h6-9,18-19,21H,10-15H2,1-5H3/t18-,19-,21+,23+,24+/m1/s1
InChIKeyFQGBOXVJPMUALD-ZPKWPDFVSA-N
MW482.60 g/mol
LogP3.22
Rot. Bonds8

About [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate

[(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate (PubChem CID 11005372) has the molecular formula C24H34O8S and a molecular weight of 482.60 g/mol. Its IUPAC name is [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
PubChem CID11005372
Molecular FormulaC24H34O8S
Molecular Weight482.60 g/mol
Exact Mass482.20
IUPAC Name[(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate
SMILESCOCO[C@@]12CC[C@@](C)(C(=O)C1)[C@H]([C@H]1COC(C)(C)O1)[C@H]2COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H34O8S/c1-16-6-8-17(9-7-16)33(26,27)31-13-18-21(19-14-29-22(2,3)32-19)23(4)10-11-24(18,12-20(23)25)30-15-28-5/h6-9,18-19,21H,10-15H2,1-5H3/t18-,19-,21+,23+,24+/m1/s1
InChIKeyFQGBOXVJPMUALD-ZPKWPDFVSA-N
XLogP3.22
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(4-Oxospiro[1,2,3,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-1-yl) 4-methylbenzenesulfonate
CID 317036
[(1R,2R,6R,7S)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl 4-methylbenzenesulfonate
CID 10760451
[(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate
CID 11048678
2-[(1S,2R,4R,5S,6S)-2-hydroxy-5-(methoxymethoxymethyl)-6-methyl-3-methylidene-7-oxo-2-bicyclo[2.2.2]octanyl]ethyl 4-methylbenzenesulfonate
CID 11732879
[(1R,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate
CID 23584400
[(4R)-4-[(5R,6S,12S)-11-oxo-4,7-dioxadispiro[4.0.46.45]tetradecan-12-yl]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 93971070
[(4S)-4-[(5R,6S,12S)-11-oxo-4,7-dioxadispiro[4.0.46.45]tetradecan-12-yl]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 93971071
[(4R)-4-[(5R,6S,12R)-11-oxo-4,7-dioxadispiro[4.0.46.45]tetradecan-12-yl]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 93971072
[(4S)-4-[(5R,6S,12R)-11-oxo-4,7-dioxadispiro[4.0.46.45]tetradecan-12-yl]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 93971073
[(1S,2S,3R,4R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2-(phenylmethoxymethyl)-1-bicyclo[2.2.2]octanyl] methanesulfonate
CID 101712973
[(1S,2S,4S,5S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-7-oxo-2-bicyclo[2.2.2]octanyl] 4-methylbenzenesulfonate
CID 102472442
(6-Methyl-5-oxospiro[bicyclo[2.2.2]oct[2]ene-7,2'-[1,3]dioxolane]-6-YL)methyl 4-methylbenzenesulfonate
CID 117070178

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate (CID 11005372) is [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate is COCO[C@@]12CC[C@@](C)(C(=O)C1)[C@H]([C@H]1COC(C)(C)O1)[C@H]2COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate?
The InChIKey is FQGBOXVJPMUALD-ZPKWPDFVSA-N. The full InChI is InChI=1S/C24H34O8S/c1-16-6-8-17(9-7-16)33(26,27)31-13-18-21(19-14-29-22(2,3)32-19)23(4)10-11-24(18,12-20(23)25)30-15-28-5/h6-9,18-19,21H,10-15H2,1-5H3/t18-,19-,21+,23+,24+/m1/s1.
What are the key properties of [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate?
[(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate has a molecular weight of 482.60 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-4-methyl-5-oxo-2-bicyclo[2.2.2]octanyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11005372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).