[(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane

C57H92O10SSi3 — CID 122207092

IUPAC[(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@H](OCc2ccccc2)[C@H](CCOCc2ccccc2)O[C@@H]1CC1(S(=O)(=O)c2ccc(C)cc2)OC1C[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]1O[Si](CC)(CC)C(C)C
InChIInChI=1S/C57H92O10SSi3/c1-15-69(16-2,17-3)65-50-35-34-48(61-41-46-28-24-21-25-29-46)49(36-37-60-40-45-26-22-20-23-27-45)63-52(50)39-57(68(58,59)47-32-30-44(8)31-33-47)54(64-57)38-51-53(66-70(18-4,19-5)43(6)7)42-62-71(67-51,55(9,10)11)56(12,13)14/h20-33,43,48-54H,15-19,34-42H2,1-14H3/t48-,49+,50+,51+,52-,53-,54?,57?/m1/s1
InChIKeyBYCRVQRATIEEDF-MJRDOCIISA-N
MW1053.68 g/mol
LogP14.01
Rot. Bonds24

About [(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane

[(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane (PubChem CID 122207092) has the molecular formula C57H92O10SSi3 and a molecular weight of 1053.68 g/mol. Its IUPAC name is [(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane
PubChem CID122207092
Molecular FormulaC57H92O10SSi3
Molecular Weight1053.68 g/mol
Exact Mass1052.57
IUPAC Name[(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@H](OCc2ccccc2)[C@H](CCOCc2ccccc2)O[C@@H]1CC1(S(=O)(=O)c2ccc(C)cc2)OC1C[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]1O[Si](CC)(CC)C(C)C
InChIInChI=1S/C57H92O10SSi3/c1-15-69(16-2,17-3)65-50-35-34-48(61-41-46-28-24-21-25-29-46)49(36-37-60-40-45-26-22-20-23-27-45)63-52(50)39-57(68(58,59)47-32-30-44(8)31-33-47)54(64-57)38-51-53(66-70(18-4,19-5)43(6)7)42-62-71(67-51,55(9,10)11)56(12,13)14/h20-33,43,48-54H,15-19,34-42H2,1-14H3/t48-,49+,50+,51+,52-,53-,54?,57?/m1/s1
InChIKeyBYCRVQRATIEEDF-MJRDOCIISA-N
XLogP14.01
TPSA111.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.68
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane with MolForge

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Related Compounds

(1R,3S,6R,7S,9R,12S,14R,19S)-17,17-ditert-butyl-6-phenylmethoxy-7-(2-phenylmethoxyethyl)-2,8,13,16,18-pentaoxa-17-silatetracyclo[10.8.0.03,9.014,19]icosane
CID 122207089
(2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol
CID 122207088
(1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane
CID 11696717
(3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one
CID 11361365
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,3S)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 101267916
(3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 15519452
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 10044796
N-[diphenyl-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-lambda5-phosphanylidene]-4-methylbenzenesulfonamide
CID 14680192
triethyl-[(2R,3S)-2-[4-[(2S,3R,5S,6R)-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-triethylsilyloxyoxan-2-yl]but-2-ynyl]oxan-3-yl]oxysilane
CID 11274042
(4S)-4-[(2R,3S,4aR,6S,7R,9aS)-2,9a-dimethyl-3-phenylmethoxy-7-triethylsilyloxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepin-6-yl]-4-hydroxy-1-[(1R,3R,4S,5R,6S,8R,10S,12R,13S)-1,5,12-trimethyl-4,13-bis(phenylmethoxy)-6-(2-phenylmethoxyethyl)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]butan-2-one
CID 51051382
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane?
The IUPAC name of [(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane (CID 122207092) is [(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane.
What is the SMILES notation for [(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane?
The canonical SMILES for [(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1CC[C@@H](OCc2ccccc2)[C@H](CCOCc2ccccc2)O[C@@H]1CC1(S(=O)(=O)c2ccc(C)cc2)OC1C[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]1O[Si](CC)(CC)C(C)C.
What is the InChIKey of [(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane?
The InChIKey is BYCRVQRATIEEDF-MJRDOCIISA-N. The full InChI is InChI=1S/C57H92O10SSi3/c1-15-69(16-2,17-3)65-50-35-34-48(61-41-46-28-24-21-25-29-46)49(36-37-60-40-45-26-22-20-23-27-45)63-52(50)39-57(68(58,59)47-32-30-44(8)31-33-47)54(64-57)38-51-53(66-70(18-4,19-5)43(6)7)42-62-71(67-51,55(9,10)11)56(12,13)14/h20-33,43,48-54H,15-19,34-42H2,1-14H3/t48-,49+,50+,51+,52-,53-,54?,57?/m1/s1.
What are the key properties of [(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane?
[(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane has a molecular weight of 1053.68 g/mol, XLogP of 14.01, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R,7S)-2-[[3-[[(4S,5R)-2,2-ditert-butyl-5-[diethyl(propan-2-yl)silyl]oxy-1,3,2-dioxasilinan-4-yl]methyl]-2-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-yl]oxy-triethylsilane is sourced from PubChem (CID 122207092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).