tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate

C34H64O10Si4 — CID 91387448

IUPACtert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1CC(C)(C)C(=O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C34H64O10Si4/c1-22-27(31(37)40-29(22)35)28-23-19-24(25(20-23)30(36)41-33(2,3)4)26(28)21-34(5,6)32(38)39-17-16-18-48(42-45(7,8)9,43-46(10,11)12)44-47(13,14)15/h22-28H,16-21H2,1-15H3
InChIKeyBVQKJUHQEYEFKR-UHFFFAOYSA-N
MW745.22 g/mol
LogP7.40
Rot. Bonds15

About tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91387448) has the molecular formula C34H64O10Si4 and a molecular weight of 745.22 g/mol. Its IUPAC name is tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91387448
Molecular FormulaC34H64O10Si4
Molecular Weight745.22 g/mol
Exact Mass744.36
IUPAC Nametert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1CC(C)(C)C(=O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C34H64O10Si4/c1-22-27(31(37)40-29(22)35)28-23-19-24(25(20-23)30(36)41-33(2,3)4)26(28)21-34(5,6)32(38)39-17-16-18-48(42-45(7,8)9,43-46(10,11)12)44-47(13,14)15/h22-28H,16-21H2,1-15H3
InChIKeyBVQKJUHQEYEFKR-UHFFFAOYSA-N
XLogP7.40
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.22
LogP ≤ 57.40
H-Bond Donors ≤ 50
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate (CID 91387448) is tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1CC(C)(C)C(=O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BVQKJUHQEYEFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64O10Si4/c1-22-27(31(37)40-29(22)35)28-23-19-24(25(20-23)30(36)41-33(2,3)4)26(28)21-34(5,6)32(38)39-17-16-18-48(42-45(7,8)9,43-46(10,11)12)44-47(13,14)15/h22-28H,16-21H2,1-15H3.
What are the key properties of tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 745.22 g/mol, XLogP of 7.40, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2,2-dimethyl-3-oxo-3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91387448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).