lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide

C84H121LiO11S2Si2 — CID 163931588

IUPAClithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide
SMILESCCC(C)CC(CC(CC(C)(CC(C)C(=O)OC)C(=O)OCC(O)CSC[Si](C)(C)C)(c1ccccc1)c1ccccc1)c1ccccc1.CCC(C)CC(CC(CC(C)(CC(C)C(=O)OC)C(=O)OCC1CO1)(c1ccccc1)c1ccccc1)c1ccccc1.C[Si](C)(C)CS.[Li+].[OH-]
InChIInChI=1S/C42H60O5SSi.C38H48O5.C4H12SSi.Li.H2O/c1-9-32(2)25-35(34-19-13-10-14-20-34)27-42(36-21-15-11-16-22-36,37-23-17-12-18-24-37)30-41(4,26-33(3)39(44)46-5)40(45)47-28-38(43)29-48-31-49(6,7)8;1-6-28(2)22-31(30-16-10-7-11-17-30)24-38(32-18-12-8-13-19-32,33-20-14-9-15-21-33)27-37(4,23-29(3)35(39)41-5)36(40)43-26-34-25-42-34;1-6(2,3)4-5;;/h10-24,32-33,35,38,43H,9,25-31H2,1-8H3;7-21,28-29,31,34H,6,22-27H2,1-5H3;5H,4H2,1-3H3;;1H2/q;;;+1;/p-1
InChIKeyRJCMSQLREUJQAH-UHFFFAOYSA-M
MW1434.13 g/mol
LogP16.43
Rot. Bonds37

About lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide

lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide (PubChem CID 163931588) has the molecular formula C84H121LiO11S2Si2 and a molecular weight of 1434.13 g/mol. Its IUPAC name is lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide.

Molecular Properties

Compound Namelithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide
PubChem CID163931588
Molecular FormulaC84H121LiO11S2Si2
Molecular Weight1434.13 g/mol
Exact Mass1432.80
IUPAC Namelithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide
SMILESCCC(C)CC(CC(CC(C)(CC(C)C(=O)OC)C(=O)OCC(O)CSC[Si](C)(C)C)(c1ccccc1)c1ccccc1)c1ccccc1.CCC(C)CC(CC(CC(C)(CC(C)C(=O)OC)C(=O)OCC1CO1)(c1ccccc1)c1ccccc1)c1ccccc1.C[Si](C)(C)CS.[Li+].[OH-]
InChIInChI=1S/C42H60O5SSi.C38H48O5.C4H12SSi.Li.H2O/c1-9-32(2)25-35(34-19-13-10-14-20-34)27-42(36-21-15-11-16-22-36,37-23-17-12-18-24-37)30-41(4,26-33(3)39(44)46-5)40(45)47-28-38(43)29-48-31-49(6,7)8;1-6-28(2)22-31(30-16-10-7-11-17-30)24-38(32-18-12-8-13-19-32,33-20-14-9-15-21-33)27-37(4,23-29(3)35(39)41-5)36(40)43-26-34-25-42-34;1-6(2,3)4-5;;/h10-24,32-33,35,38,43H,9,25-31H2,1-8H3;7-21,28-29,31,34H,6,22-27H2,1-5H3;5H,4H2,1-3H3;;1H2/q;;;+1;/p-1
InChIKeyRJCMSQLREUJQAH-UHFFFAOYSA-M
XLogP16.43
TPSA167.96 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.13
LogP ≤ 516.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide with MolForge

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Related Compounds

5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
CID 158276501
5-O-ethyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;methane;decakis(2-methoxyethanol);methyl 2,8-dimethyl-4,4,6-triphenyldecanoate;pentakis(propan-2-ol);titanium
CID 161400095
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
CID 176587327
ethane;1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate;2-(phenoxymethyl)oxirane
CID 157264623
oxiran-2-ylmethyl 6-cyano-2-ethyl-2-methyl-4-phenylheptanoate
CID 23386527
methyl 4-[4-(3-hydroxypropyl)phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
CID 176587316
methyl 4,4-bis[3-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]phenyl]-2,8-dimethyl-6-phenyldecanoate
CID 176587333
methyl 4-(4-diethoxyphosphorylphenyl)-2,6-dimethyl-4-phenyloctanoate
CID 170659344
acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate
CID 158389619
methyl 4-(4-fluorophenyl)-4-[4-(10-hydroxydecoxy)phenyl]-2,8-dimethyl-6-phenyldecanoate
CID 176587304
bis(oxiran-2-ylmethyl) 2-(methoxymethyl)-2,4-dimethylpentanedioate
CID 20769928

Frequently Asked Questions

What is the IUPAC name of lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide?
The IUPAC name of lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide (CID 163931588) is lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide.
What is the SMILES notation for lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide?
The canonical SMILES for lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide is CCC(C)CC(CC(CC(C)(CC(C)C(=O)OC)C(=O)OCC(O)CSC[Si](C)(C)C)(c1ccccc1)c1ccccc1)c1ccccc1.CCC(C)CC(CC(CC(C)(CC(C)C(=O)OC)C(=O)OCC1CO1)(c1ccccc1)c1ccccc1)c1ccccc1.C[Si](C)(C)CS.[Li+].[OH-].
What is the InChIKey of lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide?
The InChIKey is RJCMSQLREUJQAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H60O5SSi.C38H48O5.C4H12SSi.Li.H2O/c1-9-32(2)25-35(34-19-13-10-14-20-34)27-42(36-21-15-11-16-22-36,37-23-17-12-18-24-37)30-41(4,26-33(3)39(44)46-5)40(45)47-28-38(43)29-48-31-49(6,7)8;1-6-28(2)22-31(30-16-10-7-11-17-30)24-38(32-18-12-8-13-19-32,33-20-14-9-15-21-33)27-37(4,23-29(3)35(39)41-5)36(40)43-26-34-25-42-34;1-6(2,3)4-5;;/h10-24,32-33,35,38,43H,9,25-31H2,1-8H3;7-21,28-29,31,34H,6,22-27H2,1-5H3;5H,4H2,1-3H3;;1H2/q;;;+1;/p-1.
What are the key properties of lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide?
lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide has a molecular weight of 1434.13 g/mol, XLogP of 16.43, 37 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-O-[2-hydroxy-3-(trimethylsilylmethylsulfanyl)propyl] 5-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;5-O-methyl 1-O-(oxiran-2-ylmethyl) 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate;trimethylsilylmethanethiol;hydroxide is sourced from PubChem (CID 163931588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).