8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one

C55H92O3S2Si — CID 163055138

IUPAC8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC1CC2(CC(=O)O1)SCCCS2)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C55H92O3S2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-39-49(46-50-47-55(48-53(56)57-50)59-44-38-45-60-55)58-61(54(2,3)4,51-40-34-31-35-41-51)52-42-36-32-37-43-52/h31-32,34-37,40-43,49-50H,5-30,33,38-39,44-48H2,1-4H3
InChIKeyLIZAXEADJBBAQL-UHFFFAOYSA-N
MW893.56 g/mol
LogP16.54
Rot. Bonds34

About 8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one

8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one (PubChem CID 163055138) has the molecular formula C55H92O3S2Si and a molecular weight of 893.56 g/mol. Its IUPAC name is 8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one.

Molecular Properties

Compound Name8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one
PubChem CID163055138
Molecular FormulaC55H92O3S2Si
Molecular Weight893.56 g/mol
Exact Mass892.63
IUPAC Name8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC1CC2(CC(=O)O1)SCCCS2)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C55H92O3S2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-39-49(46-50-47-55(48-53(56)57-50)59-44-38-45-60-55)58-61(54(2,3)4,51-40-34-31-35-41-51)52-42-36-32-37-43-52/h31-32,34-37,40-43,49-50H,5-30,33,38-39,44-48H2,1-4H3
InChIKeyLIZAXEADJBBAQL-UHFFFAOYSA-N
XLogP16.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.56
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one?
The IUPAC name of 8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one (CID 163055138) is 8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one.
What is the SMILES notation for 8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one?
The canonical SMILES for 8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC1CC2(CC(=O)O1)SCCCS2)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one?
The InChIKey is LIZAXEADJBBAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H92O3S2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-39-49(46-50-47-55(48-53(56)57-50)59-44-38-45-60-55)58-61(54(2,3)4,51-40-34-31-35-41-51)52-42-36-32-37-43-52/h31-32,34-37,40-43,49-50H,5-30,33,38-39,44-48H2,1-4H3.
What are the key properties of 8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one?
8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one has a molecular weight of 893.56 g/mol, XLogP of 16.54, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[tert-butyl(diphenyl)silyl]oxyhentriacontyl]-9-oxa-1,5-dithiaspiro[5.5]undecan-10-one is sourced from PubChem (CID 163055138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).