tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane

C46H56F21IO6Si — CID 91208318

About tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane

tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane (PubChem CID 91208318) has the molecular formula C46H56F21IO6Si and a molecular weight of 1258.90 g/mol. Its IUPAC name is tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane
• PubChem CID: 91208318
• Molecular Formula: C46H56F21IO6Si
• Molecular Weight: 1258.90 g/mol
• Exact Mass: 1258.26
• IUPAC Name: tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane
• SMILES: COc1ccc(CO[C@H](C(C)[C@@H](CCCO[Si](C)(C)C(C)(C)C)OCc2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)[C@@H](C)C=CI)cc1OC
• InChI: InChI=1S/C46H56F21IO6Si/c1-27(19-21-68)35(73-26-30-15-18-33(69-6)34(24-30)70-7)28(2)32(12-10-23-74-75(8,9)36(3,4)5)72-25-29-13-16-31(17-14-29)71-22-11-20-37(47,48)38(49,50)39(51,52)40(53,54)41(55,56)42(57,58)43(59,60)44(61,62)45(63,64)46(65,66)67/h13-19,21,24,27-28,32,35H,10-12,20,22-23,25-26H2,1-9H3/t27-,28?,32+,35-/m0/s1
• InChIKey: CUNGMEPOQRKZRY-DVUQAJGUSA-N
• XLogP: 16.64
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.90
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane (CID 91208318) is tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane is COc1ccc(CO[C@H](C(C)[C@@H](CCCO[Si](C)(C)C(C)(C)C)OCc2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)[C@@H](C)C=CI)cc1OC.

What is the InChIKey of tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane?

The InChIKey is CUNGMEPOQRKZRY-DVUQAJGUSA-N. The full InChI is InChI=1S/C46H56F21IO6Si/c1-27(19-21-68)35(73-26-30-15-18-33(69-6)34(24-30)70-7)28(2)32(12-10-23-74-75(8,9)36(3,4)5)72-25-29-13-16-31(17-14-29)71-22-11-20-37(47,48)38(49,50)39(51,52)40(53,54)41(55,56)42(57,58)43(59,60)44(61,62)45(63,64)46(65,66)67/h13-19,21,24,27-28,32,35H,10-12,20,22-23,25-26H2,1-9H3/t27-,28?,32+,35-/m0/s1.

What are the key properties of tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane?

tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane has a molecular weight of 1258.90 g/mol, XLogP of 16.64, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(4R,5S,6S,7S)-6-[(3,4-dimethoxyphenyl)methoxy]-4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecoxy)phenyl]methoxy]-9-iodo-5,7-dimethylnon-8-enoxy]-dimethylsilane is sourced from PubChem (CID 91208318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).