methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate

C31H36O5SSi — CID 14928535

IUPACmethyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CSc1ccccc1
InChIInChI=1S/C31H36O5SSi/c1-31(2,3)38(27-16-10-6-11-17-27,28-18-12-7-13-19-28)35-23-22-25(20-21-29(32)34-4)36-30(33)24-37-26-14-8-5-9-15-26/h5-21,25H,22-24H2,1-4H3/b21-20+/t25-/m0/s1
InChIKeyCKAZQXFGTBWXHD-NJCFQMBCSA-N
MW548.78 g/mol
LogP5.39
Rot. Bonds12

About methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate

methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate (PubChem CID 14928535) has the molecular formula C31H36O5SSi and a molecular weight of 548.78 g/mol. Its IUPAC name is methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate
PubChem CID14928535
Molecular FormulaC31H36O5SSi
Molecular Weight548.78 g/mol
Exact Mass548.21
IUPAC Namemethyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate
SMILESCOC(=O)/C=C/[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CSc1ccccc1
InChIInChI=1S/C31H36O5SSi/c1-31(2,3)38(27-16-10-6-11-17-27,28-18-12-7-13-19-28)35-23-22-25(20-21-29(32)34-4)36-30(33)24-37-26-14-8-5-9-15-26/h5-21,25H,22-24H2,1-4H3/b21-20+/t25-/m0/s1
InChIKeyCKAZQXFGTBWXHD-NJCFQMBCSA-N
XLogP5.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.78
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate?
The IUPAC name of methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate (CID 14928535) is methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate.
What is the SMILES notation for methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate?
The canonical SMILES for methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate is COC(=O)/C=C/[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)CSc1ccccc1.
What is the InChIKey of methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate?
The InChIKey is CKAZQXFGTBWXHD-NJCFQMBCSA-N. The full InChI is InChI=1S/C31H36O5SSi/c1-31(2,3)38(27-16-10-6-11-17-27,28-18-12-7-13-19-28)35-23-22-25(20-21-29(32)34-4)36-30(33)24-37-26-14-8-5-9-15-26/h5-21,25H,22-24H2,1-4H3/b21-20+/t25-/m0/s1.
What are the key properties of methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate?
methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate has a molecular weight of 548.78 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-(2-phenylsulfanylacetyl)oxyhex-2-enoate is sourced from PubChem (CID 14928535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).