methyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate

C31H38O4SSi — CID 10885983

IUPACmethyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)CS(=O)c1ccccc1
InChIInChI=1S/C31H38O4SSi/c1-25(24-36(33)26-16-9-6-10-17-26)29(22-15-23-30(32)34-5)35-37(31(2,3)4,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-21,23,25,29H,22,24H2,1-5H3/b23-15+/t25-,29+,36?/m1/s1
InChIKeyWZKFDUHENLIJAE-MPZQMCGQSA-N
MW534.79 g/mol
LogP5.49
Rot. Bonds11

About methyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate

methyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate (PubChem CID 10885983) has the molecular formula C31H38O4SSi and a molecular weight of 534.79 g/mol. Its IUPAC name is methyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate
PubChem CID10885983
Molecular FormulaC31H38O4SSi
Molecular Weight534.79 g/mol
Exact Mass534.23
IUPAC Namemethyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)CS(=O)c1ccccc1
InChIInChI=1S/C31H38O4SSi/c1-25(24-36(33)26-16-9-6-10-17-26)29(22-15-23-30(32)34-5)35-37(31(2,3)4,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-21,23,25,29H,22,24H2,1-5H3/b23-15+/t25-,29+,36?/m1/s1
InChIKeyWZKFDUHENLIJAE-MPZQMCGQSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate?
The IUPAC name of methyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate (CID 10885983) is methyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate.
What is the SMILES notation for methyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate?
The canonical SMILES for methyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate is COC(=O)/C=C/C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](C)CS(=O)c1ccccc1.
What is the InChIKey of methyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate?
The InChIKey is WZKFDUHENLIJAE-MPZQMCGQSA-N. The full InChI is InChI=1S/C31H38O4SSi/c1-25(24-36(33)26-16-9-6-10-17-26)29(22-15-23-30(32)34-5)35-37(31(2,3)4,27-18-11-7-12-19-27)28-20-13-8-14-21-28/h6-21,23,25,29H,22,24H2,1-5H3/b23-15+/t25-,29+,36?/m1/s1.
What are the key properties of methyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate?
methyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate has a molecular weight of 534.79 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6S)-7-(benzenesulfinyl)-5-[tert-butyl(diphenyl)silyl]oxy-6-methylhept-2-enoate is sourced from PubChem (CID 10885983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).