methyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate

C20H34O3Si — CID 53348240

IUPACmethyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate
SMILESCOC(=O)[C@H]1CC2=C3C[C@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3CC2
InChIInChI=1S/C20H34O3Si/c1-20(2,3)24(5,6)23-18-10-8-14-11-16-13(7-9-15(16)18)12-17(14)19(21)22-4/h14-15,17-18H,7-12H2,1-6H3/t14-,15-,17+,18-/m1/s1
InChIKeyXPUVSYZXNWQZSD-XYVMCAHJSA-N
MW350.58 g/mol
LogP5.08
Rot. Bonds3

About methyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate

methyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate (PubChem CID 53348240) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is methyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate
PubChem CID53348240
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Namemethyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate
SMILESCOC(=O)[C@H]1CC2=C3C[C@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3CC2
InChIInChI=1S/C20H34O3Si/c1-20(2,3)24(5,6)23-18-10-8-14-11-16-13(7-9-15(16)18)12-17(14)19(21)22-4/h14-15,17-18H,7-12H2,1-6H3/t14-,15-,17+,18-/m1/s1
InChIKeyXPUVSYZXNWQZSD-XYVMCAHJSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.58
LogP ≤ 55.08
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 (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate?
The IUPAC name of methyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate (CID 53348240) is methyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate?
The canonical SMILES for methyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate is COC(=O)[C@H]1CC2=C3C[C@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3CC2.
What is the InChIKey of methyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate?
The InChIKey is XPUVSYZXNWQZSD-XYVMCAHJSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-20(2,3)24(5,6)23-18-10-8-14-11-16-13(7-9-15(16)18)12-17(14)19(21)22-4/h14-15,17-18H,7-12H2,1-6H3/t14-,15-,17+,18-/m1/s1.
What are the key properties of methyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate?
methyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate has a molecular weight of 350.58 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4(11)-ene-6-carboxylate is sourced from PubChem (CID 53348240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).