[(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane

C20H34O4SSi — CID 10476023

IUPAC[(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane
SMILESCC(C)[C@@H]1OCO[C@@H]([C@H](C)C([Si](C)(C)C)S(=O)(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C20H34O4SSi/c1-14(2)18-15(3)19(24-13-23-18)16(4)20(26(5,6)7)25(21,22)17-11-9-8-10-12-17/h8-12,14-16,18-20H,13H2,1-7H3/t15-,16+,18+,19-,20?/m1/s1
InChIKeyQIKQQMLNARDSCQ-ULARDTLWSA-N
MW398.64 g/mol
LogP4.38
Rot. Bonds6

About [(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane

[(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane (PubChem CID 10476023) has the molecular formula C20H34O4SSi and a molecular weight of 398.64 g/mol. Its IUPAC name is [(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane.

Molecular Properties

Compound Name[(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane
PubChem CID10476023
Molecular FormulaC20H34O4SSi
Molecular Weight398.64 g/mol
Exact Mass398.19
IUPAC Name[(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane
SMILESCC(C)[C@@H]1OCO[C@@H]([C@H](C)C([Si](C)(C)C)S(=O)(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C20H34O4SSi/c1-14(2)18-15(3)19(24-13-23-18)16(4)20(26(5,6)7)25(21,22)17-11-9-8-10-12-17/h8-12,14-16,18-20H,13H2,1-7H3/t15-,16+,18+,19-,20?/m1/s1
InChIKeyQIKQQMLNARDSCQ-ULARDTLWSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
CID 10438503
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
[(2S,3S,6S)-1-(benzenesulfonyl)-2,6-dimethyloct-7-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 11004146
[(3S)-3-[(4S,5R,6R)-6-[(2R)-1-(benzenesulfonyl)propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxyprop-1-ynyl]-tert-butyl-dimethylsilane
CID 11103057
1-methyl-4-[(E)-4-methyl-1,1-di(propan-2-yloxy)hept-5-en-3-yl]sulfonylbenzene
CID 44521254
tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane
CID 101161741
[(1S,2S,6R,7S)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 102254196
trimethyl(2-((((3E,7E,10R,11S,12R)-4,8,11,12-tetramethyl-15-methylene-10-(phenylsulfonyl)bicyclo[9.3.1]pentadeca-1(14),3,7-trien-2-yl)oxy)methoxy)ethyl)silane
CID 133083315
[(2S,3S)-5-(benzenesulfonyl)-2-(methoxymethoxy)-3-methylpentoxy]-tert-butyl-dimethylsilane
CID 134878980
[1-[(2R,3R)-3-(benzenesulfonyl)oxiran-2-yl]-2-methylpropoxy]-tri(propan-2-yl)silane
CID 134936211
(5R,6S)-4-[(E)-2-(benzenesulfonyl)ethenyl]-5-methyl-6-propan-2-yl-1,3-dioxane
CID 134936778
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 134936858

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane?
The IUPAC name of [(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane (CID 10476023) is [(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane.
What is the SMILES notation for [(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane?
The canonical SMILES for [(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane is CC(C)[C@@H]1OCO[C@@H]([C@H](C)C([Si](C)(C)C)S(=O)(=O)c2ccccc2)[C@@H]1C.
What is the InChIKey of [(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane?
The InChIKey is QIKQQMLNARDSCQ-ULARDTLWSA-N. The full InChI is InChI=1S/C20H34O4SSi/c1-14(2)18-15(3)19(24-13-23-18)16(4)20(26(5,6)7)25(21,22)17-11-9-8-10-12-17/h8-12,14-16,18-20H,13H2,1-7H3/t15-,16+,18+,19-,20?/m1/s1.
What are the key properties of [(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane?
[(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane has a molecular weight of 398.64 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzenesulfonyl)-2-[(4R,5R,6S)-5-methyl-6-propan-2-yl-1,3-dioxan-4-yl]propyl]-trimethylsilane is sourced from PubChem (CID 10476023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).