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

C37H52O3SSi — CID 67674534

IUPAC(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid
SMILESCCCCCCC[C@@H](CC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C37H52O3SSi/c1-7-8-9-10-14-21-30(35(38)39)28-34(40-42(5,6)36(2,3)4)29-41-37(31-22-15-11-16-23-31,32-24-17-12-18-25-32)33-26-19-13-20-27-33/h11-13,15-20,22-27,30,34H,7-10,14,21,28-29H2,1-6H3,(H,38,39)/t30-,34?/m0/s1
InChIKeyOVZJEOQHNFTDGG-LUWJBUJKSA-N
MW604.97 g/mol
LogP10.55
Rot. Bonds17

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

(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid (PubChem CID 67674534) has the molecular formula C37H52O3SSi and a molecular weight of 604.97 g/mol. Its IUPAC name is (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid
PubChem CID67674534
Molecular FormulaC37H52O3SSi
Molecular Weight604.97 g/mol
Exact Mass604.34
IUPAC Name(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid
SMILESCCCCCCC[C@@H](CC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C37H52O3SSi/c1-7-8-9-10-14-21-30(35(38)39)28-34(40-42(5,6)36(2,3)4)29-41-37(31-22-15-11-16-23-31,32-24-17-12-18-25-32)33-26-19-13-20-27-33/h11-13,15-20,22-27,30,34H,7-10,14,21,28-29H2,1-6H3,(H,38,39)/t30-,34?/m0/s1
InChIKeyOVZJEOQHNFTDGG-LUWJBUJKSA-N
XLogP10.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.97
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid?
The IUPAC name of (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid (CID 67674534) is (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid.
What is the SMILES notation for (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid?
The canonical SMILES for (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid is CCCCCCC[C@@H](CC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid?
The InChIKey is OVZJEOQHNFTDGG-LUWJBUJKSA-N. The full InChI is InChI=1S/C37H52O3SSi/c1-7-8-9-10-14-21-30(35(38)39)28-34(40-42(5,6)36(2,3)4)29-41-37(31-22-15-11-16-23-31,32-24-17-12-18-25-32)33-26-19-13-20-27-33/h11-13,15-20,22-27,30,34H,7-10,14,21,28-29H2,1-6H3,(H,38,39)/t30-,34?/m0/s1.
What are the key properties of (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid?
(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid has a molecular weight of 604.97 g/mol, XLogP of 10.55, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-3-tritylsulfanylpropyl]nonanoic acid is sourced from PubChem (CID 67674534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).