[1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate

C54H99IO10SSi3 — CID 59439994

IUPAC[1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CSC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)OC(=O)c1ccc(I)cc1
InChIInChI=1S/C54H99IO10SSi3/c1-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-46(57)59-38-44(61-50(58)42-34-36-43(55)37-35-42)39-60-51-49(65-69(16,17)54(9,10)11)48(64-68(14,15)53(6,7)8)47(45(62-51)40-66-41(2)56)63-67(12,13)52(3,4)5/h34-37,44-45,47-49,51H,18-33,38-40H2,1-17H3
InChIKeyVFLRGALANFVVMS-UHFFFAOYSA-N
MW1151.60 g/mol
LogP15.81
Rot. Bonds31

About [1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate

[1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate (PubChem CID 59439994) has the molecular formula C54H99IO10SSi3 and a molecular weight of 1151.60 g/mol. Its IUPAC name is [1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate.

Molecular Properties

Compound Name[1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate
PubChem CID59439994
Molecular FormulaC54H99IO10SSi3
Molecular Weight1151.60 g/mol
Exact Mass1150.53
IUPAC Name[1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CSC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)OC(=O)c1ccc(I)cc1
InChIInChI=1S/C54H99IO10SSi3/c1-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-46(57)59-38-44(61-50(58)42-34-36-43(55)37-35-42)39-60-51-49(65-69(16,17)54(9,10)11)48(64-68(14,15)53(6,7)8)47(45(62-51)40-66-41(2)56)63-67(12,13)52(3,4)5/h34-37,44-45,47-49,51H,18-33,38-40H2,1-17H3
InChIKeyVFLRGALANFVVMS-UHFFFAOYSA-N
XLogP15.81
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.60
LogP ≤ 515.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate?
The IUPAC name of [1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate (CID 59439994) is [1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate.
What is the SMILES notation for [1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate?
The canonical SMILES for [1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CSC(C)=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)OC(=O)c1ccc(I)cc1.
What is the InChIKey of [1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate?
The InChIKey is VFLRGALANFVVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H99IO10SSi3/c1-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-46(57)59-38-44(61-50(58)42-34-36-43(55)37-35-42)39-60-51-49(65-69(16,17)54(9,10)11)48(64-68(14,15)53(6,7)8)47(45(62-51)40-66-41(2)56)63-67(12,13)52(3,4)5/h34-37,44-45,47-49,51H,18-33,38-40H2,1-17H3.
What are the key properties of [1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate?
[1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate has a molecular weight of 1151.60 g/mol, XLogP of 15.81, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(acetylsulfanylmethyl)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]oxan-2-yl]oxy-3-octadecanoyloxypropan-2-yl] 4-iodobenzoate is sourced from PubChem (CID 59439994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).