4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid

C33H64O9Si4 — CID 18684369

About 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid

4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid (PubChem CID 18684369) has the molecular formula C33H64O9Si4 and a molecular weight of 717.21 g/mol. Its IUPAC name is 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
• PubChem CID: 18684369
• Molecular Formula: C33H64O9Si4
• Molecular Weight: 717.21 g/mol
• Exact Mass: 716.36
• IUPAC Name: 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
• SMILES: COC(=O)C(C)(CC(C)(C)C(=O)OC(C)(C)CC[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)CC(C)(CC1C(=O)OC(=O)C1C)C(=O)O
• InChI: InChI=1S/C33H64O9Si4/c1-23-24(26(35)41-25(23)34)20-32(6,27(36)37)22-33(7,29(39)40-8)21-30(2,3)28(38)42-31(4,5)18-19-46(43(9,10)11,44(12,13)14)45(15,16)17/h23-24H,18-22H2,1-17H3,(H,36,37)
• InChIKey: HGGJXZAQXYFFNL-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.21
LogP ≤ 5	7.20
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?

The IUPAC name of 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid (CID 18684369) is 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid.

What is the SMILES notation for 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?

The canonical SMILES for 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid is COC(=O)C(C)(CC(C)(C)C(=O)OC(C)(C)CC[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)CC(C)(CC1C(=O)OC(=O)C1C)C(=O)O.

What is the InChIKey of 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?

The InChIKey is HGGJXZAQXYFFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O9Si4/c1-23-24(26(35)41-25(23)34)20-32(6,27(36)37)22-33(7,29(39)40-8)21-30(2,3)28(38)42-31(4,5)18-19-46(43(9,10)11,44(12,13)14)45(15,16)17/h23-24H,18-22H2,1-17H3,(H,36,37).

What are the key properties of 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?

4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid has a molecular weight of 717.21 g/mol, XLogP of 7.20, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxycarbonyl-2,4,6,6-tetramethyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid is sourced from PubChem (CID 18684369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).