4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid

C92H170O25Si8 — CID 123754953

About 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid

4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid (PubChem CID 123754953) has the molecular formula C92H170O25Si8 and a molecular weight of 1901.03 g/mol. Its IUPAC name is 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid.

Molecular Properties

• Compound Name: 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid
• PubChem CID: 123754953
• Molecular Formula: C92H170O25Si8
• Molecular Weight: 1901.03 g/mol
• Exact Mass: 1899.02
• IUPAC Name: 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid
• SMILES: CCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C)(C(=O)OC(C)(C)C)C1C(=O)OC(=O)C1C1C2CC(C(=O)OCCO[Si]3(C)C[SiH](C)C[SiH](C)C[SiH](C)C3)C(C2)C1C)C(=O)O.CCC(C)C(=O)OCC(C)(C)COC(=O)C(CC)CC(C)(CC(C)(CC(C)C(=O)OCCO[Si]1(C)C[SiH](C)C[SiH](C)C[SiH](C)C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C52H92O14Si4.C40H78O11Si4/c1-18-32(3)41(53)64-49(8,9)20-21-50(10,11)65-42(54)34(19-2)26-51(12,46(58)59)27-52(13,47(60)66-48(5,6)7)40-39(44(56)63-45(40)57)38-33(4)36-24-35(38)25-37(36)43(55)61-22-23-62-70(17)30-68(15)28-67(14)29-69(16)31-70;1-16-29(3)32(41)48-23-38(8,9)24-49-34(43)31(17-2)21-39(10,35(44)45)22-40(11,36(46)51-37(5,6)7)20-30(4)33(42)47-18-19-50-55(15)27-53(13)25-52(12)26-54(14)28-55/h32-40,67-69H,18-31H2,1-17H3,(H,58,59);29-31,52-54H,16-28H2,1-15H3,(H,44,45)
• InChIKey: FAKCVDXELKYVQK-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 346.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 43
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1901.03
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid?

The IUPAC name of 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid (CID 123754953) is 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid.

What is the SMILES notation for 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid?

The canonical SMILES for 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid is CCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C)(C(=O)OC(C)(C)C)C1C(=O)OC(=O)C1C1C2CC(C(=O)OCCO[Si]3(C)C[SiH](C)C[SiH](C)C[SiH](C)C3)C(C2)C1C)C(=O)O.CCC(C)C(=O)OCC(C)(C)COC(=O)C(CC)CC(C)(CC(C)(CC(C)C(=O)OCCO[Si]1(C)C[SiH](C)C[SiH](C)C[SiH](C)C1)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid?

The InChIKey is FAKCVDXELKYVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H92O14Si4.C40H78O11Si4/c1-18-32(3)41(53)64-49(8,9)20-21-50(10,11)65-42(54)34(19-2)26-51(12,46(58)59)27-52(13,47(60)66-48(5,6)7)40-39(44(56)63-45(40)57)38-33(4)36-24-35(38)25-37(36)43(55)61-22-23-62-70(17)30-68(15)28-67(14)29-69(16)31-70;1-16-29(3)32(41)48-23-38(8,9)24-49-34(43)31(17-2)21-39(10,35(44)45)22-40(11,36(46)51-37(5,6)7)20-30(4)33(42)47-18-19-50-55(15)27-53(13)25-52(12)26-54(14)28-55/h32-40,67-69H,18-31H2,1-17H3,(H,58,59);29-31,52-54H,16-28H2,1-15H3,(H,44,45).

What are the key properties of 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid?

4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid has a molecular weight of 1901.03 g/mol, XLogP of 16.09, 43 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,5-dimethyl-5-(2-methylbutanoyloxy)hexan-2-yl]oxycarbonyl-2-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[4-[3-methyl-5-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-oxopropyl]hexanoic acid;2-[2-[2,2-dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid is sourced from PubChem (CID 123754953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).