methyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate

C27H36O3S2Si — CID 138981470

IUPACmethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate
SMILESCOC(=O)/C=C/C[C@@H](CC1SCCCS1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H36O3S2Si/c1-27(2,3)33(23-14-7-5-8-15-23,24-16-9-6-10-17-24)30-22(13-11-18-25(28)29-4)21-26-31-19-12-20-32-26/h5-11,14-18,22,26H,12-13,19-21H2,1-4H3/b18-11+/t22-/m0/s1
InChIKeyYMUXICJVGXLZJV-VLBBBODESA-N
MW500.80 g/mol
LogP5.64
Rot. Bonds9

About methyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate

methyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate (PubChem CID 138981470) has the molecular formula C27H36O3S2Si and a molecular weight of 500.80 g/mol. Its IUPAC name is methyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate
PubChem CID138981470
Molecular FormulaC27H36O3S2Si
Molecular Weight500.80 g/mol
Exact Mass500.19
IUPAC Namemethyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate
SMILESCOC(=O)/C=C/C[C@@H](CC1SCCCS1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H36O3S2Si/c1-27(2,3)33(23-14-7-5-8-15-23,24-16-9-6-10-17-24)30-22(13-11-18-25(28)29-4)21-26-31-19-12-20-32-26/h5-11,14-18,22,26H,12-13,19-21H2,1-4H3/b18-11+/t22-/m0/s1
InChIKeyYMUXICJVGXLZJV-VLBBBODESA-N
XLogP5.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.80
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate?
The IUPAC name of methyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate (CID 138981470) is methyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate.
What is the SMILES notation for methyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate?
The canonical SMILES for methyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate is COC(=O)/C=C/C[C@@H](CC1SCCCS1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate?
The InChIKey is YMUXICJVGXLZJV-VLBBBODESA-N. The full InChI is InChI=1S/C27H36O3S2Si/c1-27(2,3)33(23-14-7-5-8-15-23,24-16-9-6-10-17-24)30-22(13-11-18-25(28)29-4)21-26-31-19-12-20-32-26/h5-11,14-18,22,26H,12-13,19-21H2,1-4H3/b18-11+/t22-/m0/s1.
What are the key properties of methyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate?
methyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate has a molecular weight of 500.80 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-5-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)hex-2-enoate is sourced from PubChem (CID 138981470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).