tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane

C57H115IO8Si5 — CID 11400599

About tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane

tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane (PubChem CID 11400599) has the molecular formula C57H115IO8Si5 and a molecular weight of 1195.87 g/mol. Its IUPAC name is tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane
• PubChem CID: 11400599
• Molecular Formula: C57H115IO8Si5
• Molecular Weight: 1195.87 g/mol
• Exact Mass: 1194.65
• IUPAC Name: tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane
• SMILES: C=C/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCI)O2)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C57H115IO8Si5/c1-25-35-38-47(62-67(21,22)55(14,15)16)41-44(11)42-49-53(65-70(29-5,30-6)31-7)51(64-69(26-2,27-3)28-4)46(13)52(60-49)54(66-71(32-8,33-9)34-10)57(59-20)43-50(63-68(23,24)56(17,18)19)45(12)48(61-57)39-36-37-40-58/h25,35,38,45-54H,1,11,26-34,36-37,39-43H2,2-10,12-24H3/b38-35+/t45-,46+,47+,48+,49+,50-,51+,52+,53+,54-,57+/m0/s1
• InChIKey: GGHFVDXDPJXBCK-JNSAZMOYSA-N
• XLogP: 17.79
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1195.87
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane (CID 11400599) is tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane is C=C/C=C/[C@H](CC(=C)C[C@H]1O[C@@H]([C@H](O[Si](CC)(CC)CC)[C@@]2(OC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](CCCCI)O2)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane?

The InChIKey is GGHFVDXDPJXBCK-JNSAZMOYSA-N. The full InChI is InChI=1S/C57H115IO8Si5/c1-25-35-38-47(62-67(21,22)55(14,15)16)41-44(11)42-49-53(65-70(29-5,30-6)31-7)51(64-69(26-2,27-3)28-4)46(13)52(60-49)54(66-71(32-8,33-9)34-10)57(59-20)43-50(63-68(23,24)56(17,18)19)45(12)48(61-57)39-36-37-40-58/h25,35,38,45-54H,1,11,26-34,36-37,39-43H2,2-10,12-24H3/b38-35+/t45-,46+,47+,48+,49+,50-,51+,52+,53+,54-,57+/m0/s1.

What are the key properties of tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane?

tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane has a molecular weight of 1195.87 g/mol, XLogP of 17.79, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(4S,5E)-2-[[(2R,3R,4R,5S,6R)-6-[(S)-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(4-iodobutyl)-2-methoxy-5-methyloxan-2-yl]-triethylsilyloxymethyl]-5-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]methyl]octa-1,5,7-trien-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 11400599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).