tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane

C39H71IO5Si2 — CID 11147170

About tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane

tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane (PubChem CID 11147170) has the molecular formula C39H71IO5Si2 and a molecular weight of 803.07 g/mol. Its IUPAC name is tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane
• PubChem CID: 11147170
• Molecular Formula: C39H71IO5Si2
• Molecular Weight: 803.07 g/mol
• Exact Mass: 802.39
• IUPAC Name: tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane
• SMILES: COc1ccc([C@@H]2OC[C@@H](C)[C@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)CI)O2)cc1
• InChI: InChI=1S/C39H71IO5Si2/c1-26(22-27(2)34(29(4)24-40)44-46(14,15)38(7,8)9)23-28(3)36(45-47(16,17)39(10,11)12)31(6)35-30(5)25-42-37(43-35)32-18-20-33(41-13)21-19-32/h18-22,27-31,34-37H,23-25H2,1-17H3/b26-22-/t27-,28-,29?,30-,31+,34+,35-,36+,37-/m1/s1
• InChIKey: KMSSRXKCMJJIAA-VSQVBCNCSA-N
• XLogP: 11.84
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.07
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane (CID 11147170) is tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane is COc1ccc([C@@H]2OC[C@@H](C)[C@H]([C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C(C)=C\[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)CI)O2)cc1.

What is the InChIKey of tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane?

The InChIKey is KMSSRXKCMJJIAA-VSQVBCNCSA-N. The full InChI is InChI=1S/C39H71IO5Si2/c1-26(22-27(2)34(29(4)24-40)44-46(14,15)38(7,8)9)23-28(3)36(45-47(16,17)39(10,11)12)31(6)35-30(5)25-42-37(43-35)32-18-20-33(41-13)21-19-32/h18-22,27-31,34-37H,23-25H2,1-17H3/b26-22-/t27-,28-,29?,30-,31+,34+,35-,36+,37-/m1/s1.

What are the key properties of tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane?

tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane has a molecular weight of 803.07 g/mol, XLogP of 11.84, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(Z,2S,3S,4R,8R,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-iodo-2-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-4,6,8,10-tetramethylundec-6-en-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 11147170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).