2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate

C57H83ClO8SSi3 — CID 91037465

IUPAC2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate
SMILESCOCOc1cc(Cl)cc(C(CC[C@@H]2OC(C)(C)O[C@@H]2C(C=C[C@@H](C)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)Sc2ccccc2)c1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C57H83ClO8SSi3/c1-41(42(2)65-70(56(6,7)8,45-28-22-18-23-29-45)46-30-24-19-25-31-46)32-33-49(66-69(15,16)55(3,4)5)53-48(63-57(9,10)64-53)34-35-51(67-44-26-20-17-21-27-44)47-38-43(58)39-50(62-40-60-11)52(47)54(59)61-36-37-68(12,13)14/h17-33,38-39,41-42,48-49,51,53H,34-37,40H2,1-16H3/t41-,42-,48+,49?,51?,53+/m1/s1
InChIKeyXBHOKFFFXGEQJX-SLKIEAEASA-N
MW1048.06 g/mol
LogP14.50
Rot. Bonds23

About 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate

2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate (PubChem CID 91037465) has the molecular formula C57H83ClO8SSi3 and a molecular weight of 1048.06 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate
PubChem CID91037465
Molecular FormulaC57H83ClO8SSi3
Molecular Weight1048.06 g/mol
Exact Mass1046.48
IUPAC Name2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate
SMILESCOCOc1cc(Cl)cc(C(CC[C@@H]2OC(C)(C)O[C@@H]2C(C=C[C@@H](C)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)Sc2ccccc2)c1C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C57H83ClO8SSi3/c1-41(42(2)65-70(56(6,7)8,45-28-22-18-23-29-45)46-30-24-19-25-31-46)32-33-49(66-69(15,16)55(3,4)5)53-48(63-57(9,10)64-53)34-35-51(67-44-26-20-17-21-27-44)47-38-43(58)39-50(62-40-60-11)52(47)54(59)61-36-37-68(12,13)14/h17-33,38-39,41-42,48-49,51,53H,34-37,40H2,1-16H3/t41-,42-,48+,49?,51?,53+/m1/s1
InChIKeyXBHOKFFFXGEQJX-SLKIEAEASA-N
XLogP14.50
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.06
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate?
The IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate (CID 91037465) is 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate?
The canonical SMILES for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate is COCOc1cc(Cl)cc(C(CC[C@@H]2OC(C)(C)O[C@@H]2C(C=C[C@@H](C)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](C)(C)C(C)(C)C)Sc2ccccc2)c1C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate?
The InChIKey is XBHOKFFFXGEQJX-SLKIEAEASA-N. The full InChI is InChI=1S/C57H83ClO8SSi3/c1-41(42(2)65-70(56(6,7)8,45-28-22-18-23-29-45)46-30-24-19-25-31-46)32-33-49(66-69(15,16)55(3,4)5)53-48(63-57(9,10)64-53)34-35-51(67-44-26-20-17-21-27-44)47-38-43(58)39-50(62-40-60-11)52(47)54(59)61-36-37-68(12,13)14/h17-33,38-39,41-42,48-49,51,53H,34-37,40H2,1-16H3/t41-,42-,48+,49?,51?,53+/m1/s1.
What are the key properties of 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate?
2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate has a molecular weight of 1048.06 g/mol, XLogP of 14.50, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylpropyl]-4-chloro-6-(methoxymethoxy)benzoate is sourced from PubChem (CID 91037465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).