[(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane

C37H54O4SSi2 — CID 102002045

IUPAC[(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1C[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C37H54O4SSi2/c1-36(2,3)43(7,8)40-27-19-18-26-35(34-28-30(34)29-42(38,39)31-20-12-9-13-21-31)41-44(37(4,5)6,32-22-14-10-15-23-32)33-24-16-11-17-25-33/h9-17,20-25,30,34-35H,18-19,26-29H2,1-8H3/t30-,34+,35-/m1/s1
InChIKeyDLIOLWGDCMGQCL-JHOVWCEZSA-N
MW651.07 g/mol
LogP8.23
Rot. Bonds14

About [(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane

[(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane (PubChem CID 102002045) has the molecular formula C37H54O4SSi2 and a molecular weight of 651.07 g/mol. Its IUPAC name is [(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane
PubChem CID102002045
Molecular FormulaC37H54O4SSi2
Molecular Weight651.07 g/mol
Exact Mass650.33
IUPAC Name[(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](C)(C)OCCCC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1C[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C37H54O4SSi2/c1-36(2,3)43(7,8)40-27-19-18-26-35(34-28-30(34)29-42(38,39)31-20-12-9-13-21-31)41-44(37(4,5)6,32-22-14-10-15-23-32)33-24-16-11-17-25-33/h9-17,20-25,30,34-35H,18-19,26-29H2,1-8H3/t30-,34+,35-/m1/s1
InChIKeyDLIOLWGDCMGQCL-JHOVWCEZSA-N
XLogP8.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.07
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10008618
[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
CID 10438503
tert-butyl-[2-[(2R,7S)-7-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyloxepan-2-yl]ethoxy]-diphenylsilane
CID 11061020
(2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol
CID 11104839
[(2S,3R,4S)-1-(benzenesulfonyl)-2,4-dimethyl-6-(oxiran-2-yl)hexan-3-yl]oxy-tert-butyl-dimethylsilane
CID 11133706
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-5-methyl-8-trimethylsilyloctane-3,5-diol
CID 11767344
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2,4-trimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681676
(3S,5S)-7-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-8-trimethylsilyloctane-3,5-diol
CID 21681677
[2-(benzenesulfonyl)-3-[(4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-trimethylsilane
CID 21681678
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-prop-2-enyloxolan-2-yl]ethoxy-tert-butyl-diphenylsilane
CID 134844185
2-[(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10-oxa-1,4-dithiaspiro[4.5]decan-7-yl]ethoxy-tert-butyl-diphenylsilane
CID 134847182
(1R)-1-[(1R)-2-(benzenesulfonyl)-2-ethenylcyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
CID 11101967

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane?
The IUPAC name of [(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane (CID 102002045) is [(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane.
What is the SMILES notation for [(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane?
The canonical SMILES for [(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane is CC(C)(C)[Si](C)(C)OCCCC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1C[C@@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane?
The InChIKey is DLIOLWGDCMGQCL-JHOVWCEZSA-N. The full InChI is InChI=1S/C37H54O4SSi2/c1-36(2,3)43(7,8)40-27-19-18-26-35(34-28-30(34)29-42(38,39)31-20-12-9-13-21-31)41-44(37(4,5)6,32-22-14-10-15-23-32)33-24-16-11-17-25-33/h9-17,20-25,30,34-35H,18-19,26-29H2,1-8H3/t30-,34+,35-/m1/s1.
What are the key properties of [(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane?
[(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane has a molecular weight of 651.07 g/mol, XLogP of 8.23, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1S,2S)-2-(benzenesulfonylmethyl)cyclopropyl]-5-[tert-butyl(dimethyl)silyl]oxypentoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 102002045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).