2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid

C38H52O5SSi — CID 10897580

IUPAC2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid
SMILESCCCCCCCC(C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C)(C(=O)O)C(=O)O
InChIInChI=1S/C38H52O5SSi/c1-7-8-9-10-20-27-37(34(39)40,35(41)42)28-33(43-45(5,6)36(2,3)4)29-44-38(30-21-14-11-15-22-30,31-23-16-12-17-24-31)32-25-18-13-19-26-32/h11-19,21-26,33H,7-10,20,27-29H2,1-6H3,(H,39,40)(H,41,42)/t33-/m0/s1
InChIKeyCGEUBALBBBOIDZ-XIFFEERXSA-N
MW648.98 g/mol
LogP10.01
Rot. Bonds18

About 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid

2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid (PubChem CID 10897580) has the molecular formula C38H52O5SSi and a molecular weight of 648.98 g/mol. Its IUPAC name is 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid.

Molecular Properties

Compound Name2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid
PubChem CID10897580
Molecular FormulaC38H52O5SSi
Molecular Weight648.98 g/mol
Exact Mass648.33
IUPAC Name2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid
SMILESCCCCCCCC(C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C)(C(=O)O)C(=O)O
InChIInChI=1S/C38H52O5SSi/c1-7-8-9-10-20-27-37(34(39)40,35(41)42)28-33(43-45(5,6)36(2,3)4)29-44-38(30-21-14-11-15-22-30,31-23-16-12-17-24-31)32-25-18-13-19-26-32/h11-19,21-26,33H,7-10,20,27-29H2,1-6H3,(H,39,40)(H,41,42)/t33-/m0/s1
InChIKeyCGEUBALBBBOIDZ-XIFFEERXSA-N
XLogP10.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.98
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid?
The IUPAC name of 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid (CID 10897580) is 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid.
What is the SMILES notation for 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid?
The canonical SMILES for 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid is CCCCCCCC(C[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid?
The InChIKey is CGEUBALBBBOIDZ-XIFFEERXSA-N. The full InChI is InChI=1S/C38H52O5SSi/c1-7-8-9-10-20-27-37(34(39)40,35(41)42)28-33(43-45(5,6)36(2,3)4)29-44-38(30-21-14-11-15-22-30,31-23-16-12-17-24-31)32-25-18-13-19-26-32/h11-19,21-26,33H,7-10,20,27-29H2,1-6H3,(H,39,40)(H,41,42)/t33-/m0/s1.
What are the key properties of 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid?
2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid has a molecular weight of 648.98 g/mol, XLogP of 10.01, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]-2-heptylpropanedioic acid is sourced from PubChem (CID 10897580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).