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

C27H43IO5Si — CID 91461022

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

[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate (PubChem CID 91461022) has the molecular formula C27H43IO5Si and a molecular weight of 602.63 g/mol. Its IUPAC name is [(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,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(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
• PubChem CID: 91461022
• Molecular Formula: C27H43IO5Si
• Molecular Weight: 602.63 g/mol
• Exact Mass: 602.19
• IUPAC Name: [(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
• SMILES: C[C@H](C=CC(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCI)[C@@H](C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H43IO5Si/c1-19(20(2)33-34(8,9)26(3,4)5)15-16-22(30-25(29)21-13-11-10-12-14-21)24-23(17-18-28)31-27(6,7)32-24/h10-16,19-20,22-24H,17-18H2,1-9H3/t19-,20-,22?,23+,24-/m1/s1
• InChIKey: CYYRURDOJLASDJ-YRROVBCYSA-N
• XLogP: 7.16
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.63
LogP ≤ 5	7.16
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 [(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,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(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate (CID 91461022) is [(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,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(dimethyl)silyl]oxy-1-[(4S,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(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate is C[C@H](C=CC(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCI)[C@@H](C)O[Si](C)(C)C(C)(C)C.

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

The InChIKey is CYYRURDOJLASDJ-YRROVBCYSA-N. The full InChI is InChI=1S/C27H43IO5Si/c1-19(20(2)33-34(8,9)26(3,4)5)15-16-22(30-25(29)21-13-11-10-12-14-21)24-23(17-18-28)31-27(6,7)32-24/h10-16,19-20,22-24H,17-18H2,1-9H3/t19-,20-,22?,23+,24-/m1/s1.

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

[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate has a molecular weight of 602.63 g/mol, XLogP of 7.16, 10 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(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate is sourced from PubChem (CID 91461022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).