diethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate

C24H35FO5Si — CID 90749579

IUPACdiethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C(c2ccc(F)cc2)=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]1C(=O)OCC
InChIInChI=1S/C24H35FO5Si/c1-8-28-22(26)18-14-15-19(30-31(6,7)24(3,4)5)20(21(18)23(27)29-9-2)16-10-12-17(25)13-11-16/h10-13,18,21H,8-9,14-15H2,1-7H3/t18-,21+/m0/s1
InChIKeyOXFPNUSBNFKLNG-GHTZIAJQSA-N
MW450.62 g/mol
LogP5.71
Rot. Bonds7

About diethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate

diethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate (PubChem CID 90749579) has the molecular formula C24H35FO5Si and a molecular weight of 450.62 g/mol. Its IUPAC name is diethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate
PubChem CID90749579
Molecular FormulaC24H35FO5Si
Molecular Weight450.62 g/mol
Exact Mass450.22
IUPAC Namediethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C(c2ccc(F)cc2)=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]1C(=O)OCC
InChIInChI=1S/C24H35FO5Si/c1-8-28-22(26)18-14-15-19(30-31(6,7)24(3,4)5)20(21(18)23(27)29-9-2)16-10-12-17(25)13-11-16/h10-13,18,21H,8-9,14-15H2,1-7H3/t18-,21+/m0/s1
InChIKeyOXFPNUSBNFKLNG-GHTZIAJQSA-N
XLogP5.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 diethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of diethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate (CID 90749579) is diethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate is CCOC(=O)[C@H]1C(c2ccc(F)cc2)=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is OXFPNUSBNFKLNG-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H35FO5Si/c1-8-28-22(26)18-14-15-19(30-31(6,7)24(3,4)5)20(21(18)23(27)29-9-2)16-10-12-17(25)13-11-16/h10-13,18,21H,8-9,14-15H2,1-7H3/t18-,21+/m0/s1.
What are the key properties of diethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate?
diethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 450.62 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)cyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 90749579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).