[(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane

C19H30N2O4SSi — CID 11486686

IUPAC[(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CON(O[Si](C)(C)C)[C@@]34CCCCC24)cc1
InChIInChI=1S/C19H30N2O4SSi/c1-15-8-10-17(11-9-15)26(22,23)20-13-16-14-24-21(25-27(2,3)4)19(16)12-6-5-7-18(19)20/h8-11,16,18H,5-7,12-14H2,1-4H3/t16-,18?,19+/m1/s1
InChIKeyIYCXCGXICHDJKA-WDOSNPKHSA-N
MW410.61 g/mol
LogP3.31
Rot. Bonds4

About [(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane

[(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane (PubChem CID 11486686) has the molecular formula C19H30N2O4SSi and a molecular weight of 410.61 g/mol. Its IUPAC name is [(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane
PubChem CID11486686
Molecular FormulaC19H30N2O4SSi
Molecular Weight410.61 g/mol
Exact Mass410.17
IUPAC Name[(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CON(O[Si](C)(C)C)[C@@]34CCCCC24)cc1
InChIInChI=1S/C19H30N2O4SSi/c1-15-8-10-17(11-9-15)26(22,23)20-13-16-14-24-21(25-27(2,3)4)19(16)12-6-5-7-18(19)20/h8-11,16,18H,5-7,12-14H2,1-4H3/t16-,18?,19+/m1/s1
InChIKeyIYCXCGXICHDJKA-WDOSNPKHSA-N
XLogP3.31
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aR,7aR)-3,3a-dimethyl-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10063837
3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 74078359
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
(1R,5R)-1-methyl-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexane
CID 125495258
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 134960354
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane
CID 122216426
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
[2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]methanol
CID 15707467
(3aR,5aS,9aR)-2-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-1H-indeno[3,3a-c]pyrrol-5-one
CID 57341204

Frequently Asked Questions

What is the IUPAC name of [(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane?
The IUPAC name of [(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane (CID 11486686) is [(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane.
What is the SMILES notation for [(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane?
The canonical SMILES for [(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane is Cc1ccc(S(=O)(=O)N2C[C@@H]3CON(O[Si](C)(C)C)[C@@]34CCCCC24)cc1.
What is the InChIKey of [(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane?
The InChIKey is IYCXCGXICHDJKA-WDOSNPKHSA-N. The full InChI is InChI=1S/C19H30N2O4SSi/c1-15-8-10-17(11-9-15)26(22,23)20-13-16-14-24-21(25-27(2,3)4)19(16)12-6-5-7-18(19)20/h8-11,16,18H,5-7,12-14H2,1-4H3/t16-,18?,19+/m1/s1.
What are the key properties of [(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane?
[(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane has a molecular weight of 410.61 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9aS)-5-(4-methylphenyl)sulfonyl-3,3a,4,5a,6,7,8,9-octahydro-[1,2]oxazolo[4,3-c]indol-1-yl]oxy-trimethylsilane is sourced from PubChem (CID 11486686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).