[(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate

C20H36O6Si — CID 89289488

IUPAC[(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate
SMILESCOCOCC/C=C1\C2C[C@](OC(C)=O)(CO2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O6Si/c1-15(21)25-20-11-17(24-13-20)16(9-8-10-23-14-22-5)18(12-20)26-27(6,7)19(2,3)4/h9,17-18H,8,10-14H2,1-7H3/b16-9+/t17?,18-,20-/m1/s1
InChIKeyDTRPJMZFFUVPQC-AXDVOEQDSA-N
MW400.59 g/mol
LogP3.81
Rot. Bonds8

About [(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate

[(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate (PubChem CID 89289488) has the molecular formula C20H36O6Si and a molecular weight of 400.59 g/mol. Its IUPAC name is [(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate
PubChem CID89289488
Molecular FormulaC20H36O6Si
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name[(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate
SMILESCOCOCC/C=C1\C2C[C@](OC(C)=O)(CO2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O6Si/c1-15(21)25-20-11-17(24-13-20)16(9-8-10-23-14-22-5)18(12-20)26-27(6,7)19(2,3)4/h9,17-18H,8,10-14H2,1-7H3/b16-9+/t17?,18-,20-/m1/s1
InChIKeyDTRPJMZFFUVPQC-AXDVOEQDSA-N
XLogP3.81
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
The IUPAC name of [(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate (CID 89289488) is [(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate.
What is the SMILES notation for [(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
The canonical SMILES for [(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate is COCOCC/C=C1\C2C[C@](OC(C)=O)(CO2)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
The InChIKey is DTRPJMZFFUVPQC-AXDVOEQDSA-N. The full InChI is InChI=1S/C20H36O6Si/c1-15(21)25-20-11-17(24-13-20)16(9-8-10-23-14-22-5)18(12-20)26-27(6,7)19(2,3)4/h9,17-18H,8,10-14H2,1-7H3/b16-9+/t17?,18-,20-/m1/s1.
What are the key properties of [(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate?
[(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate has a molecular weight of 400.59 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(methoxymethoxy)propylidene]-6-oxabicyclo[3.2.1]octan-1-yl] acetate is sourced from PubChem (CID 89289488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).