methyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate

C17H32O3Si — CID 59672167

IUPACmethyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(C)CCCC[C@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-15(2,3)21(6,7)20-17-11-9-8-10-16(17,4)12-13(17)14(18)19-5/h13H,8-12H2,1-7H3/t13-,16-,17-/m0/s1
InChIKeyHTNCRGFPCXYHDQ-JQFCIGGWSA-N
MW312.53 g/mol
LogP4.52
Rot. Bonds3

About methyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate

methyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate (PubChem CID 59672167) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is methyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
PubChem CID59672167
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Namemethyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(C)CCCC[C@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-15(2,3)21(6,7)20-17-11-9-8-10-16(17,4)12-13(17)14(18)19-5/h13H,8-12H2,1-7H3/t13-,16-,17-/m0/s1
InChIKeyHTNCRGFPCXYHDQ-JQFCIGGWSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate?
The IUPAC name of methyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate (CID 59672167) is methyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate.
What is the SMILES notation for methyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate?
The canonical SMILES for methyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate is COC(=O)[C@@H]1C[C@]2(C)CCCC[C@]12O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate?
The InChIKey is HTNCRGFPCXYHDQ-JQFCIGGWSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-15(2,3)21(6,7)20-17-11-9-8-10-16(17,4)12-13(17)14(18)19-5/h13H,8-12H2,1-7H3/t13-,16-,17-/m0/s1.
What are the key properties of methyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate?
methyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate has a molecular weight of 312.53 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 59672167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).