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

C32H60O10Si4 — CID 59887463

IUPACtert-butyl 6-[2,2-dimethyl-3-oxo-3-[tris(trimethylsilyloxy)silylmethoxy]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)OC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C32H60O10Si4/c1-20-25(29(35)38-27(20)33)26-21-16-22(23(17-21)28(34)39-31(2,3)4)24(26)18-32(5,6)30(36)37-19-46(40-43(7,8)9,41-44(10,11)12)42-45(13,14)15/h20-26H,16-19H2,1-15H3
InChIKeyFKXJIJXZEBALRJ-UHFFFAOYSA-N
MW717.17 g/mol
LogP6.54
Rot. Bonds13

About tert-butyl 6-[2,2-dimethyl-3-oxo-3-[tris(trimethylsilyloxy)silylmethoxy]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-[tris(trimethylsilyloxy)silylmethoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59887463) has the molecular formula C32H60O10Si4 and a molecular weight of 717.17 g/mol. Its IUPAC name is tert-butyl 6-[2,2-dimethyl-3-oxo-3-[tris(trimethylsilyloxy)silylmethoxy]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-[tris(trimethylsilyloxy)silylmethoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59887463
Molecular FormulaC32H60O10Si4
Molecular Weight717.17 g/mol
Exact Mass716.33
IUPAC Nametert-butyl 6-[2,2-dimethyl-3-oxo-3-[tris(trimethylsilyloxy)silylmethoxy]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)OC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C32H60O10Si4/c1-20-25(29(35)38-27(20)33)26-21-16-22(23(17-21)28(34)39-31(2,3)4)24(26)18-32(5,6)30(36)37-19-46(40-43(7,8)9,41-44(10,11)12)42-45(13,14)15/h20-26H,16-19H2,1-15H3
InChIKeyFKXJIJXZEBALRJ-UHFFFAOYSA-N
XLogP6.54
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.17
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[tris(trimethylsilyloxy)silylmethoxy]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-[tris(trimethylsilyloxy)silylmethoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate (CID 59887463) is tert-butyl 6-[2,2-dimethyl-3-oxo-3-[tris(trimethylsilyloxy)silylmethoxy]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-[tris(trimethylsilyloxy)silylmethoxy]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-[tris(trimethylsilyloxy)silylmethoxy]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)OC[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-[tris(trimethylsilyloxy)silylmethoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FKXJIJXZEBALRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O10Si4/c1-20-25(29(35)38-27(20)33)26-21-16-22(23(17-21)28(34)39-31(2,3)4)24(26)18-32(5,6)30(36)37-19-46(40-43(7,8)9,41-44(10,11)12)42-45(13,14)15/h20-26H,16-19H2,1-15H3.
What are the key properties of tert-butyl 6-[2,2-dimethyl-3-oxo-3-[tris(trimethylsilyloxy)silylmethoxy]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-[tris(trimethylsilyloxy)silylmethoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 717.17 g/mol, XLogP of 6.54, 13 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-[tris(trimethylsilyloxy)silylmethoxy]propyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59887463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).