methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate

C18H32O3Si — CID 101142473

IUPACmethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate
SMILESCOC(=O)CC1=CCC2(O[Si](C)(C)C(C)(C)C)C(C1)C2(C)C
InChIInChI=1S/C18H32O3Si/c1-16(2,3)22(7,8)21-18-10-9-13(12-15(19)20-6)11-14(18)17(18,4)5/h9,14H,10-12H2,1-8H3
InChIKeyRGEXETMERDIHMB-UHFFFAOYSA-N
MW324.54 g/mol
LogP4.69
Rot. Bonds4

About methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate

methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate (PubChem CID 101142473) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate
PubChem CID101142473
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Namemethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate
SMILESCOC(=O)CC1=CCC2(O[Si](C)(C)C(C)(C)C)C(C1)C2(C)C
InChIInChI=1S/C18H32O3Si/c1-16(2,3)22(7,8)21-18-10-9-13(12-15(19)20-6)11-14(18)17(18,4)5/h9,14H,10-12H2,1-8H3
InChIKeyRGEXETMERDIHMB-UHFFFAOYSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate?
The IUPAC name of methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate (CID 101142473) is methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate.
What is the SMILES notation for methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate?
The canonical SMILES for methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate is COC(=O)CC1=CCC2(O[Si](C)(C)C(C)(C)C)C(C1)C2(C)C.
What is the InChIKey of methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate?
The InChIKey is RGEXETMERDIHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-16(2,3)22(7,8)21-18-10-9-13(12-15(19)20-6)11-14(18)17(18,4)5/h9,14H,10-12H2,1-8H3.
What are the key properties of methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate?
methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate has a molecular weight of 324.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]acetate is sourced from PubChem (CID 101142473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).