2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane

C47H66O6SSi2 — CID 11193696

IUPAC2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane
SMILESC/C(=C\CCC#CCOCC1=C[C@@H](OCOCC[Si](C)(C)C)C[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C47H66O6SSi2/c1-39(35-53-56(46(3,4)5,44-26-18-13-19-27-44)45-28-20-14-21-29-45)23-15-10-11-22-30-50-36-41-34-42(52-38-51-31-32-55(7,8)9)33-40(2)47(41,6)37-54(48,49)43-24-16-12-17-25-43/h12-14,16-21,23-29,34,40,42H,10,15,30-33,35-38H2,1-9H3/b39-23+/t40-,42+,47+/m1/s1
InChIKeyRIGIPFIZWWVOHU-AJOUKDQTSA-N
MW815.28 g/mol
LogP9.45
Rot. Bonds19

About 2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane

2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane (PubChem CID 11193696) has the molecular formula C47H66O6SSi2 and a molecular weight of 815.28 g/mol. Its IUPAC name is 2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane
PubChem CID11193696
Molecular FormulaC47H66O6SSi2
Molecular Weight815.28 g/mol
Exact Mass814.41
IUPAC Name2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane
SMILESC/C(=C\CCC#CCOCC1=C[C@@H](OCOCC[Si](C)(C)C)C[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C47H66O6SSi2/c1-39(35-53-56(46(3,4)5,44-26-18-13-19-27-44)45-28-20-14-21-29-45)23-15-10-11-22-30-50-36-41-34-42(52-38-51-31-32-55(7,8)9)33-40(2)47(41,6)37-54(48,49)43-24-16-12-17-25-43/h12-14,16-21,23-29,34,40,42H,10,15,30-33,35-38H2,1-9H3/b39-23+/t40-,42+,47+/m1/s1
InChIKeyRIGIPFIZWWVOHU-AJOUKDQTSA-N
XLogP9.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.28
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane with MolForge

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Related Compounds

[(1R,4S)-3-(benzenesulfonyl)-4-[(E)-2-(methoxymethoxymethyl)-7-phenylmethoxyhept-2-enyl]cyclopent-2-en-1-yl]oxy-tert-butyl-diphenylsilane
CID 13830730
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
(9E,13E)-8-((4R,5S)-4,5-dimethyl-6-methylene-5-((phenylsulfonyl)methyl)cyclohex-1-en-1-yl)-2,2,10,14,17,17,18,18-octamethyl-5,7,16-trioxa-2,17-disilanonadeca-9,13-diene
CID 133083318
[(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane
CID 10033504
[(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane
CID 10051540
lithium [(1R,2R,3Z)-3-[2-(benzenesulfonyl)ethylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane
CID 10413737
2-[(2R,4R,5S,6R)-4-(benzenesulfonyl)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-methyl-1,3-dioxan-2-yl]ethynyl-tri(propan-2-yl)silane
CID 10974542
(E,1S)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol
CID 11285859
(E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol
CID 11320361
[(1R,2R,3Z)-3-[(4Z)-2-(benzenesulfonyl)-4-[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-ethoxyethoxy)-3-methylcyclohexylidene]butylidene]-2-(1-ethoxyethoxy)-1-methylcyclohexyl]methoxy-tert-butyl-dimethylsilane
CID 11766091
2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-bromo-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane
CID 44179042
2-[[(1S,2S,4S,5R)-4-(benzenesulfonylmethyl)-2-[(E,1R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1-tri(propan-2-yl)silyloxyoct-6-en-2-ynyl]-4,5-dimethyl-3-methylidenecyclohexyl]oxymethoxy]ethyl-trimethylsilane
CID 44179119

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane (CID 11193696) is 2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane is C/C(=C\CCC#CCOCC1=C[C@@H](OCOCC[Si](C)(C)C)C[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane?
The InChIKey is RIGIPFIZWWVOHU-AJOUKDQTSA-N. The full InChI is InChI=1S/C47H66O6SSi2/c1-39(35-53-56(46(3,4)5,44-26-18-13-19-27-44)45-28-20-14-21-29-45)23-15-10-11-22-30-50-36-41-34-42(52-38-51-31-32-55(7,8)9)33-40(2)47(41,6)37-54(48,49)43-24-16-12-17-25-43/h12-14,16-21,23-29,34,40,42H,10,15,30-33,35-38H2,1-9H3/b39-23+/t40-,42+,47+/m1/s1.
What are the key properties of 2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane?
2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane has a molecular weight of 815.28 g/mol, XLogP of 9.45, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4S,5R)-4-(benzenesulfonylmethyl)-3-[[(E)-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-ynoxy]methyl]-4,5-dimethylcyclohex-2-en-1-yl]oxymethoxy]ethyl-trimethylsilane is sourced from PubChem (CID 11193696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).