(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid

C34H40O9Si — CID 10770177

About (2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid

(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 10770177) has the molecular formula C34H40O9Si and a molecular weight of 620.77 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 10770177
• Molecular Formula: C34H40O9Si
• Molecular Weight: 620.77 g/mol
• Exact Mass: 620.24
• IUPAC Name: (2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid
• SMILES: CCCOC(=O)C[C@H](OC(=O)C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C34H40O9Si/c1-5-21-40-30(35)23-29(33(39)41-24-25-15-9-6-10-16-25)42-31(36)22-28(32(37)38)43-44(34(2,3)4,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,28-29H,5,21-24H2,1-4H3,(H,37,38)/t28-,29-/m0/s1
• InChIKey: IUBMCDALHSQGBT-VMPREFPWSA-N
• XLogP: 4.40
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.77
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid (CID 10770177) is (2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid is CCCOC(=O)C[C@H](OC(=O)C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O)C(=O)OCc1ccccc1.

What is the InChIKey of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is IUBMCDALHSQGBT-VMPREFPWSA-N. The full InChI is InChI=1S/C34H40O9Si/c1-5-21-40-30(35)23-29(33(39)41-24-25-15-9-6-10-16-25)42-31(36)22-28(32(37)38)43-44(34(2,3)4,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,28-29H,5,21-24H2,1-4H3,(H,37,38)/t28-,29-/m0/s1.

What are the key properties of (2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid?

(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 620.77 g/mol, XLogP of 4.40, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-1,4-dioxo-1-phenylmethoxy-4-propoxybutan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 10770177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).