4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid

C36H74O8Si4 — CID 18684370

IUPAC4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)C(=O)OC(C)(C)CC[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)C(=O)OC)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C36H74O8Si4/c1-21-34(8,31(41)44-32(3,4)5)25-36(10,29(38)39)26-35(9,30(40)42-11)24-27(2)28(37)43-33(6,7)22-23-48(45(12,13)14,46(15,16)17)47(18,19)20/h27H,21-26H2,1-20H3,(H,38,39)
InChIKeyDAJGMFKKDKMHQD-UHFFFAOYSA-N
MW747.32 g/mol
LogP9.23
Rot. Bonds18

About 4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid

4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid (PubChem CID 18684370) has the molecular formula C36H74O8Si4 and a molecular weight of 747.32 g/mol. Its IUPAC name is 4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
PubChem CID18684370
Molecular FormulaC36H74O8Si4
Molecular Weight747.32 g/mol
Exact Mass746.45
IUPAC Name4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)C(=O)OC(C)(C)CC[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)C(=O)OC)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C36H74O8Si4/c1-21-34(8,31(41)44-32(3,4)5)25-36(10,29(38)39)26-35(9,30(40)42-11)24-27(2)28(37)43-33(6,7)22-23-48(45(12,13)14,46(15,16)17)47(18,19)20/h27H,21-26H2,1-20H3,(H,38,39)
InChIKeyDAJGMFKKDKMHQD-UHFFFAOYSA-N
XLogP9.23
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.32
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid with MolForge

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Related Compounds

2-Ethyl-2,4,4-trimethyl-5-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-5-oxopentanoic acid
CID 18684364
2-Ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-(2-methyl-4-trimethylsilylbutan-2-yl)oxy-7-oxoheptanoic acid
CID 18684365
2-Ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684366
2-Ethyl-4-methoxycarbonyl-2,6,6-trimethyl-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684367
4-Methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684368
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
CID 20589046
CID 20589046
CID 20589047
CID 20589047
1-O-(3-hydroxypropyl) 5-O-methyl 3-O-(3-trimethoxysilylpropyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate
CID 20678179
5-O-butyl 1-O-(3-hydroxypropyl) 3-O-(3-trimethoxysilylpropyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
CID 20678182
7-Ethoxy-2-ethyl-4-[[[ethyl(dimethyl)silyl]oxy-dimethylsilyl]methoxycarbonyl]-2,4,6,6-tetramethyl-7-oxoheptanoic acid
CID 22982942
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

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?
The IUPAC name of 4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid (CID 18684370) is 4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid.
What is the SMILES notation for 4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?
The canonical SMILES for 4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid is CCC(C)(CC(C)(CC(C)(CC(C)C(=O)OC(C)(C)CC[Si]([Si](C)(C)C)([Si](C)(C)C)[Si](C)(C)C)C(=O)OC)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?
The InChIKey is DAJGMFKKDKMHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74O8Si4/c1-21-34(8,31(41)44-32(3,4)5)25-36(10,29(38)39)26-35(9,30(40)42-11)24-27(2)28(37)43-33(6,7)22-23-48(45(12,13)14,46(15,16)17)47(18,19)20/h27H,21-26H2,1-20H3,(H,38,39).
What are the key properties of 4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid?
4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid has a molecular weight of 747.32 g/mol, XLogP of 9.23, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid is sourced from PubChem (CID 18684370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).