2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid

C47H98O17Si8 — CID 23405275

About 2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid

2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid (PubChem CID 23405275) has the molecular formula C47H98O17Si8 and a molecular weight of 1159.97 g/mol. Its IUPAC name is 2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid.

Molecular Properties

• Compound Name: 2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid
• PubChem CID: 23405275
• Molecular Formula: C47H98O17Si8
• Molecular Weight: 1159.97 g/mol
• Exact Mass: 1158.50
• IUPAC Name: 2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid
• SMILES: COC(=O)C(CC(C)(C)C(=O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(=O)O)C(CC(C)(CC1C(=O)OC(=O)C1C)C(=O)OC(C)(C)C)C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C47H98O17Si8/c1-34-36(42(52)57-40(34)50)32-47(7,44(54)58-45(2,3)4)30-35(33-72(62-68(18,19)20,63-69(21,22)23)64-70(24,25)26)38(39(48)49)37(41(51)55-8)31-46(5,6)43(53)56-28-27-29-71(59-65(9,10)11,60-66(12,13)14)61-67(15,16)17/h34-38H,27-33H2,1-26H3,(H,48,49)
• InChIKey: PEBPOKPVDRXTAI-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 214.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.97
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid?

The IUPAC name of 2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid (CID 23405275) is 2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid.

What is the SMILES notation for 2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid?

The canonical SMILES for 2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid is COC(=O)C(CC(C)(C)C(=O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)C(C(=O)O)C(CC(C)(CC1C(=O)OC(=O)C1C)C(=O)OC(C)(C)C)C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C.

What is the InChIKey of 2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid?

The InChIKey is PEBPOKPVDRXTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H98O17Si8/c1-34-36(42(52)57-40(34)50)32-47(7,44(54)58-45(2,3)4)30-35(33-72(62-68(18,19)20,63-69(21,22)23)64-70(24,25)26)38(39(48)49)37(41(51)55-8)31-46(5,6)43(53)56-28-27-29-71(59-65(9,10)11,60-66(12,13)14)61-67(15,16)17/h34-38H,27-33H2,1-26H3,(H,48,49).

What are the key properties of 2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid?

2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid has a molecular weight of 1159.97 g/mol, XLogP of 10.89, 30 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-methoxy-4,4-dimethyl-1,5-dioxo-5-[3-tris(trimethylsilyloxy)silylpropoxy]pentan-2-yl]-5-methyl-5-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-[tris(trimethylsilyloxy)silylmethyl]hexanoic acid is sourced from PubChem (CID 23405275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).