[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate

C37H46FIO5Si — CID 90946570

About [(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate

[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate (PubChem CID 90946570) has the molecular formula C37H46FIO5Si and a molecular weight of 744.76 g/mol. Its IUPAC name is [(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate.

Molecular Properties

• Compound Name: [(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
• PubChem CID: 90946570
• Molecular Formula: C37H46FIO5Si
• Molecular Weight: 744.76 g/mol
• Exact Mass: 744.21
• IUPAC Name: [(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
• SMILES: C[C@H](C=C(F)C(OC(=O)c1ccccc1)C1OC(C)(C)O[C@H]1CCI)[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C37H46FIO5Si/c1-26(27(2)44-45(36(3,4)5,29-19-13-9-14-20-29)30-21-15-10-16-22-30)25-31(38)33(41-35(40)28-17-11-8-12-18-28)34-32(23-24-39)42-37(6,7)43-34/h8-22,25-27,32-34H,23-24H2,1-7H3/t26-,27-,32+,33?,34?/m1/s1
• InChIKey: VDILHDGNRIGXDT-HBLSIECJSA-N
• XLogP: 8.01
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.76
LogP ≤ 5	8.01
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'}

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate?

The IUPAC name of [(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate (CID 90946570) is [(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate.

What is the SMILES notation for [(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate?

The canonical SMILES for [(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate is C[C@H](C=C(F)C(OC(=O)c1ccccc1)C1OC(C)(C)O[C@H]1CCI)[C@@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of [(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate?

The InChIKey is VDILHDGNRIGXDT-HBLSIECJSA-N. The full InChI is InChI=1S/C37H46FIO5Si/c1-26(27(2)44-45(36(3,4)5,29-19-13-9-14-20-29)30-21-15-10-16-22-30)25-31(38)33(41-35(40)28-17-11-8-12-18-28)34-32(23-24-39)42-37(6,7)43-34/h8-22,25-27,32-34H,23-24H2,1-7H3/t26-,27-,32+,33?,34?/m1/s1.

What are the key properties of [(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate?

[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate has a molecular weight of 744.76 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate is sourced from PubChem (CID 90946570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).