2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane

C55H109NO6S2Si5 — CID 139249840

About 2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane

2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane (PubChem CID 139249840) has the molecular formula C55H109NO6S2Si5 and a molecular weight of 1085.04 g/mol. Its IUPAC name is 2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane
• PubChem CID: 139249840
• Molecular Formula: C55H109NO6S2Si5
• Molecular Weight: 1085.04 g/mol
• Exact Mass: 1083.65
• IUPAC Name: 2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane
• SMILES: CC[Si](CC)(CC)OC(C/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CSc1nc2ccccc2s1
• InChI: InChI=1S/C55H109NO6S2Si5/c1-26-68(27-2,28-3)62-51(55(17,18)40-63-52-56-48-31-29-30-32-50(48)64-52)38-46(33-34-59-69(42(4)5,43(6)7)44(8)9)37-47(61-67(24,25)54(14,15)16)39-49(58-41-57-35-36-65(19,20)21)45(10)60-66(22,23)53(11,12)13/h29-33,42-45,47,49,51H,26-28,34-41H2,1-25H3/b46-33+/t45-,47+,49-,51?/m1/s1
• InChIKey: JZFANUGIBUOYGU-LMNFNUIDSA-N
• XLogP: 18.59
• TPSA: 68.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.04
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane (CID 139249840) is 2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane is CC[Si](CC)(CC)OC(C/C(=C/CO[Si](C(C)C)(C(C)C)C(C)C)C[C@@H](C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(C)(C)CSc1nc2ccccc2s1.

What is the InChIKey of 2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane?

The InChIKey is JZFANUGIBUOYGU-LMNFNUIDSA-N. The full InChI is InChI=1S/C55H109NO6S2Si5/c1-26-68(27-2,28-3)62-51(55(17,18)40-63-52-56-48-31-29-30-32-50(48)64-52)38-46(33-34-59-69(42(4)5,43(6)7)44(8)9)37-47(61-67(24,25)54(14,15)16)39-49(58-41-57-35-36-65(19,20)21)45(10)60-66(22,23)53(11,12)13/h29-33,42-45,47,49,51H,26-28,34-41H2,1-25H3/b46-33+/t45-,47+,49-,51?/m1/s1.

What are the key properties of 2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane?

2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane has a molecular weight of 1085.04 g/mol, XLogP of 18.59, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,5S,7E)-11-(1,3-benzothiazol-2-ylsulfanyl)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-10,10-dimethyl-9-triethylsilyloxy-7-[2-tri(propan-2-yl)silyloxyethylidene]undecan-3-yl]oxymethoxy]ethyl-trimethylsilane is sourced from PubChem (CID 139249840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).