3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid

C33H58O11Si — CID 58721440

IUPAC3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid
SMILESCCC(C)(CC(C)(C(=O)OC(C)(C)C)C1C2CC(C(=O)OC)C(C2)C1CC(C)(C)C(=O)O)C(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C33H58O11Si/c1-13-32(7,28(37)43-15-14-16-45(40-10,41-11)42-12)20-33(8,29(38)44-30(2,3)4)25-21-17-22(23(18-21)26(34)39-9)24(25)19-31(5,6)27(35)36/h21-25H,13-20H2,1-12H3,(H,35,36)
InChIKeyLEICDYFHSADVNR-UHFFFAOYSA-N
MW658.90 g/mol
LogP5.51
Rot. Bonds17

About 3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid

3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid (PubChem CID 58721440) has the molecular formula C33H58O11Si and a molecular weight of 658.90 g/mol. Its IUPAC name is 3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid
PubChem CID58721440
Molecular FormulaC33H58O11Si
Molecular Weight658.90 g/mol
Exact Mass658.37
IUPAC Name3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid
SMILESCCC(C)(CC(C)(C(=O)OC(C)(C)C)C1C2CC(C(=O)OC)C(C2)C1CC(C)(C)C(=O)O)C(=O)OCCC[Si](OC)(OC)OC
InChIInChI=1S/C33H58O11Si/c1-13-32(7,28(37)43-15-14-16-45(40-10,41-11)42-12)20-33(8,29(38)44-30(2,3)4)25-21-17-22(23(18-21)26(34)39-9)24(25)19-31(5,6)27(35)36/h21-25H,13-20H2,1-12H3,(H,35,36)
InChIKeyLEICDYFHSADVNR-UHFFFAOYSA-N
XLogP5.51
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.90
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid (CID 58721440) is 3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid is CCC(C)(CC(C)(C(=O)OC(C)(C)C)C1C2CC(C(=O)OC)C(C2)C1CC(C)(C)C(=O)O)C(=O)OCCC[Si](OC)(OC)OC.
What is the InChIKey of 3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid?
The InChIKey is LEICDYFHSADVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O11Si/c1-13-32(7,28(37)43-15-14-16-45(40-10,41-11)42-12)20-33(8,29(38)44-30(2,3)4)25-21-17-22(23(18-21)26(34)39-9)24(25)19-31(5,6)27(35)36/h21-25H,13-20H2,1-12H3,(H,35,36).
What are the key properties of 3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid?
3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid has a molecular weight of 658.90 g/mol, XLogP of 5.51, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-(3-trimethoxysilylpropoxycarbonyl)hexan-2-yl]-6-methoxycarbonyl-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58721440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).