[(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane

C35H47NO5SSi — CID 10817672

IUPAC[(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCOCO[C@@H]1CC[C@@H]2CCC[C@@H](CS(=O)(=O)c3ccccc3)N2[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H47NO5SSi/c1-35(2,3)43(31-19-10-6-11-20-31,32-21-12-7-13-22-32)41-25-33-34(40-27-39-4)24-23-28-15-14-16-29(36(28)33)26-42(37,38)30-17-8-5-9-18-30/h5-13,17-22,28-29,33-34H,14-16,23-27H2,1-4H3/t28-,29-,33-,34+/m0/s1
InChIKeyLHKJHFQGBAZMMC-XULCBFKASA-N
MW621.92 g/mol
LogP5.41
Rot. Bonds11

About [(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane

[(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 10817672) has the molecular formula C35H47NO5SSi and a molecular weight of 621.92 g/mol. Its IUPAC name is [(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID10817672
Molecular FormulaC35H47NO5SSi
Molecular Weight621.92 g/mol
Exact Mass621.29
IUPAC Name[(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCOCO[C@@H]1CC[C@@H]2CCC[C@@H](CS(=O)(=O)c3ccccc3)N2[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H47NO5SSi/c1-35(2,3)43(31-19-10-6-11-20-31,32-21-12-7-13-22-32)41-25-33-34(40-27-39-4)24-23-28-15-14-16-29(36(28)33)26-42(37,38)30-17-8-5-9-18-30/h5-13,17-22,28-29,33-34H,14-16,23-27H2,1-4H3/t28-,29-,33-,34+/m0/s1
InChIKeyLHKJHFQGBAZMMC-XULCBFKASA-N
XLogP5.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.92
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-4-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 10523011
(1R,4S,6R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(methoxymethoxy)cyclohex-2-en-1-ol
CID 15981598
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
[(2S,6S)-6-[(2R)-1-(benzenesulfonyl)butan-2-yl]oxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 101038654
[(1R,2R)-2-(bromomethyl)cyclopentyl]methoxy-tert-butyl-diphenylsilane
CID 171429782
methyl (2S,3R,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(1,3-dithiolan-2-yl)-3-(methoxymethoxy)piperidine-1-carboxylate
CID 10918999
(5S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-one
CID 11145937
tert-butyl-[[(2S)-5-methoxy-6-oxa-1-azabicyclo[3.1.0]hexan-2-yl]methoxy]-diphenylsilane
CID 177426805
(5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxypiperidin-2-one
CID 101261245
tert-butyl-[(2-methylcyclopentyl)methoxy]-diphenylsilane
CID 123161962
[(2R,3S)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11762183
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylic acid
CID 175419157

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane (CID 10817672) is [(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane is COCO[C@@H]1CC[C@@H]2CCC[C@@H](CS(=O)(=O)c3ccccc3)N2[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is LHKJHFQGBAZMMC-XULCBFKASA-N. The full InChI is InChI=1S/C35H47NO5SSi/c1-35(2,3)43(31-19-10-6-11-20-31,32-21-12-7-13-22-32)41-25-33-34(40-27-39-4)24-23-28-15-14-16-29(36(28)33)26-42(37,38)30-17-8-5-9-18-30/h5-13,17-22,28-29,33-34H,14-16,23-27H2,1-4H3/t28-,29-,33-,34+/m0/s1.
What are the key properties of [(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane?
[(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 621.92 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S,9aS)-6-(benzenesulfonylmethyl)-3-(methoxymethoxy)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 10817672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).