tert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane

C65H88O10SSi2 — CID 11815142

IUPACtert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)O[C@H]3[C@@H](OCc4ccccc4)C[C@@H](CCCOCc4ccccc4)O[C@@H]3C[C@@H]2O[C@@H]1C[C@]1(S(=O)(=O)c2ccc(C)cc2)O[C@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C65H88O10SSi2/c1-9-77(10-2,11-3)75-56-40-41-64(8)61(45-58-62(74-64)57(69-48-51-28-18-13-19-29-51)44-52(71-58)30-24-42-68-47-50-26-16-12-17-27-50)72-59(56)46-65(76(66,67)53-38-36-49(4)37-39-53)60(73-65)35-25-43-70-78(63(5,6)7,54-31-20-14-21-32-54)55-33-22-15-23-34-55/h12-23,26-29,31-34,36-39,52,56-62H,9-11,24-25,30,35,40-48H2,1-8H3/t52-,56+,57+,58-,59-,60+,61+,62+,64-,65-/m1/s1
InChIKeyFHEOWUSDWRWIIB-YICGMZJMSA-N
MW1117.65 g/mol
LogP12.84
Rot. Bonds25

About tert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane

tert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane (PubChem CID 11815142) has the molecular formula C65H88O10SSi2 and a molecular weight of 1117.65 g/mol. Its IUPAC name is tert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane
PubChem CID11815142
Molecular FormulaC65H88O10SSi2
Molecular Weight1117.65 g/mol
Exact Mass1116.56
IUPAC Nametert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)O[C@H]3[C@@H](OCc4ccccc4)C[C@@H](CCCOCc4ccccc4)O[C@@H]3C[C@@H]2O[C@@H]1C[C@]1(S(=O)(=O)c2ccc(C)cc2)O[C@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C65H88O10SSi2/c1-9-77(10-2,11-3)75-56-40-41-64(8)61(45-58-62(74-64)57(69-48-51-28-18-13-19-29-51)44-52(71-58)30-24-42-68-47-50-26-16-12-17-27-50)72-59(56)46-65(76(66,67)53-38-36-49(4)37-39-53)60(73-65)35-25-43-70-78(63(5,6)7,54-31-20-14-21-32-54)55-33-22-15-23-34-55/h12-23,26-29,31-34,36-39,52,56-62H,9-11,24-25,30,35,40-48H2,1-8H3/t52-,56+,57+,58-,59-,60+,61+,62+,64-,65-/m1/s1
InChIKeyFHEOWUSDWRWIIB-YICGMZJMSA-N
XLogP12.84
TPSA111.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.65
LogP ≤ 512.84
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 tert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane with MolForge

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Launch Full Analysis

Related Compounds

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
[(2R,3S,4S,5R,6R)-2-(benzenesulfonyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-ethenyl-dimethylsilane
CID 134882903
O-[(4S,5S)-3-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-2-yl] methylsulfanylmethanethioate
CID 134886657
O-[(4S,5R)-2-(benzenesulfonyl)-1-[(3S,4R,5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methyl-5-(phenylmethoxymethoxy)hexan-3-yl] methylsulfanylmethanethioate
CID 134886783
[(E,4S)-6-(benzenesulfonyl)-7-[(2R,3R,4R,5S,6R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-5-methyloxan-2-yl]methyl]-5-methyloxan-2-yl]-1-phenylmethoxyhept-2-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 134886865
tert-butyl-[[(1R,3S,5R,6S,8R,11S,13R,15S,16R,18S)-5-[tert-butyl(dimethyl)silyl]oxy-3,16-dimethyl-6-[[(2R,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]methyl]-2,7,12,17-tetraoxatetracyclo[9.8.0.03,8.013,18]nonadecan-15-yl]oxy]-dimethylsilane
CID 134955100
tert-butyl-[[(2S,3R)-2-methyl-3-(4-methylphenyl)sulfonyl-3-[[(2R,4S,6R)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxyoxan-2-yl]methyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 135074145
[(2R,3S,4aR,6S,7R,8aS)-6-[(E)-3-(benzenesulfonyl)prop-2-enyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 138971278
[(2S,3R,5S,6R)-2-[(1R)-3-fluoro-1-phenylmethoxy-3-phenylsulfanylpropyl]-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]oxy-tri(propan-2-yl)silane
CID 101338577
(R)-[(2R,3S,4aR,6R,8S,8aS)-2-methyl-8-phenylmethoxy-6-(3-phenylmethoxypropyl)-3-triethylsilyloxy-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]-[(2R,3S)-2-(benzenesulfonyl)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]methanol
CID 10534054
tert-butyl-dimethyl-[(2R)-1-[(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxiran-2-yl]-3-phenylmethoxypropan-2-yl]oxysilane
CID 10896894
tert-butyl-dimethyl-[(2R,3S)-2-[[(2R,3S)-2-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)oxiran-2-yl]methyl]oxan-3-yl]oxysilane
CID 10951718

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane (CID 11815142) is tert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane is CC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)O[C@H]3[C@@H](OCc4ccccc4)C[C@@H](CCCOCc4ccccc4)O[C@@H]3C[C@@H]2O[C@@H]1C[C@]1(S(=O)(=O)c2ccc(C)cc2)O[C@H]1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane?
The InChIKey is FHEOWUSDWRWIIB-YICGMZJMSA-N. The full InChI is InChI=1S/C65H88O10SSi2/c1-9-77(10-2,11-3)75-56-40-41-64(8)61(45-58-62(74-64)57(69-48-51-28-18-13-19-29-51)44-52(71-58)30-24-42-68-47-50-26-16-12-17-27-50)72-59(56)46-65(76(66,67)53-38-36-49(4)37-39-53)60(73-65)35-25-43-70-78(63(5,6)7,54-31-20-14-21-32-54)55-33-22-15-23-34-55/h12-23,26-29,31-34,36-39,52,56-62H,9-11,24-25,30,35,40-48H2,1-8H3/t52-,56+,57+,58-,59-,60+,61+,62+,64-,65-/m1/s1.
What are the key properties of tert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane?
tert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane has a molecular weight of 1117.65 g/mol, XLogP of 12.84, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(2S,3R)-3-[[(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-13-triethylsilyloxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-12-yl]methyl]-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 11815142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).