[(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane

C31H67IO3Si3 — CID 11787336

About [(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane

[(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane (PubChem CID 11787336) has the molecular formula C31H67IO3Si3 and a molecular weight of 699.04 g/mol. Its IUPAC name is [(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane
• PubChem CID: 11787336
• Molecular Formula: C31H67IO3Si3
• Molecular Weight: 699.04 g/mol
• Exact Mass: 698.34
• IUPAC Name: [(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane
• SMILES: C/C(=C/CI)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H67IO3Si3/c1-23(2)38(24(3)4,25(5)6)35-29(26(7)19-21-32)27(8)28(34-37(17,18)31(12,13)14)20-22-33-36(15,16)30(9,10)11/h19,23-25,27-29H,20-22H2,1-18H3/b26-19-/t27-,28-,29-/m0/s1
• InChIKey: FMSMPLIZXUSCIB-OAIIPFFZSA-N
• XLogP: 11.37
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.04
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane?

The IUPAC name of [(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane (CID 11787336) is [(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane.

What is the SMILES notation for [(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane?

The canonical SMILES for [(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane is C/C(=C/CI)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane?

The InChIKey is FMSMPLIZXUSCIB-OAIIPFFZSA-N. The full InChI is InChI=1S/C31H67IO3Si3/c1-23(2)38(24(3)4,25(5)6)35-29(26(7)19-21-32)27(8)28(34-37(17,18)31(12,13)14)20-22-33-36(15,16)30(9,10)11/h19,23-25,27-29H,20-22H2,1-18H3/b26-19-/t27-,28-,29-/m0/s1.

What are the key properties of [(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane?

[(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane has a molecular weight of 699.04 g/mol, XLogP of 11.37, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(Z)-4-iodobut-2-en-2-yl]-2-methylpentoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 11787336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).