S-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate

C47H60O3SSi2 — CID 134864716

IUPACS-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate
SMILESC/C=C/C(=C=C(C)[C@H](CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SC(C)=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C47H60O3SSi2/c1-10-25-40(37-50-53(47(7,8)9,43-30-19-13-20-31-43)44-32-21-14-22-33-44)36-38(2)45(51-39(3)48)34-23-24-35-49-52(46(4,5)6,41-26-15-11-16-27-41)42-28-17-12-18-29-42/h10-22,25-33,45H,23-24,34-35,37H2,1-9H3/b25-10+/t36?,45-/m0/s1
InChIKeyIFYFXZVVPAVTCD-FPIPRBBYSA-N
MW761.23 g/mol
LogP10.01
Rot. Bonds16

About S-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate

S-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate (PubChem CID 134864716) has the molecular formula C47H60O3SSi2 and a molecular weight of 761.23 g/mol. Its IUPAC name is S-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate.

Molecular Properties

Compound NameS-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate
PubChem CID134864716
Molecular FormulaC47H60O3SSi2
Molecular Weight761.23 g/mol
Exact Mass760.38
IUPAC NameS-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate
SMILESC/C=C/C(=C=C(C)[C@H](CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SC(C)=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C47H60O3SSi2/c1-10-25-40(37-50-53(47(7,8)9,43-30-19-13-20-31-43)44-32-21-14-22-33-44)36-38(2)45(51-39(3)48)34-23-24-35-49-52(46(4,5)6,41-26-15-11-16-27-41)42-28-17-12-18-29-42/h10-22,25-33,45H,23-24,34-35,37H2,1-9H3/b25-10+/t36?,45-/m0/s1
InChIKeyIFYFXZVVPAVTCD-FPIPRBBYSA-N
XLogP10.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.23
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate?
The IUPAC name of S-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate (CID 134864716) is S-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate.
What is the SMILES notation for S-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate?
The canonical SMILES for S-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate is C/C=C/C(=C=C(C)[C@H](CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SC(C)=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of S-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate?
The InChIKey is IFYFXZVVPAVTCD-FPIPRBBYSA-N. The full InChI is InChI=1S/C47H60O3SSi2/c1-10-25-40(37-50-53(47(7,8)9,43-30-19-13-20-31-43)44-32-21-14-22-33-44)36-38(2)45(51-39(3)48)34-23-24-35-49-52(46(4,5)6,41-26-15-11-16-27-41)42-28-17-12-18-29-42/h10-22,25-33,45H,23-24,34-35,37H2,1-9H3/b25-10+/t36?,45-/m0/s1.
What are the key properties of S-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate?
S-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate has a molecular weight of 761.23 g/mol, XLogP of 10.01, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(5S,9E)-1-[tert-butyl(diphenyl)silyl]oxy-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methylundeca-6,7,9-trien-5-yl] ethanethioate is sourced from PubChem (CID 134864716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).