[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate

C38H50O8Si — CID 91491485

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

[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate (PubChem CID 91491485) has the molecular formula C38H50O8Si and a molecular weight of 662.90 g/mol. Its IUPAC name is [(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate.

Molecular Properties

• Compound Name: [(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
• PubChem CID: 91491485
• Molecular Formula: C38H50O8Si
• Molecular Weight: 662.90 g/mol
• Exact Mass: 662.33
• IUPAC Name: [(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
• SMILES: COCO[C@H](C=CC(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCO)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C38H50O8Si/c1-28(46-47(37(2,3)4,30-19-13-9-14-20-30)31-21-15-10-16-22-31)32(42-27-41-7)23-24-33(43-36(40)29-17-11-8-12-18-29)35-34(25-26-39)44-38(5,6)45-35/h8-24,28,32-35,39H,25-27H2,1-7H3/t28-,32+,33?,34-,35+/m0/s1
• InChIKey: LETVAKNAKMZOPD-PLZUBVSLSA-N
• XLogP: 5.62
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.90
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate (CID 91491485) is [(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate.

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

The canonical SMILES for [(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate is COCO[C@H](C=CC(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCO)[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

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

The InChIKey is LETVAKNAKMZOPD-PLZUBVSLSA-N. The full InChI is InChI=1S/C38H50O8Si/c1-28(46-47(37(2,3)4,30-19-13-9-14-20-30)31-21-15-10-16-22-31)32(42-27-41-7)23-24-33(43-36(40)29-17-11-8-12-18-29)35-34(25-26-39)44-38(5,6)45-35/h8-24,28,32-35,39H,25-27H2,1-7H3/t28-,32+,33?,34-,35+/m0/s1.

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

[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate has a molecular weight of 662.90 g/mol, XLogP of 5.62, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate is sourced from PubChem (CID 91491485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).