(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid

C29H60O4SSi — CID 57154570

IUPAC(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid
SMILESCCCCCCCCCCCCCCCCC[C@H](CC(O)C(SC)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H60O4SSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(33-35(6,7)29(2,3)4)24-26(30)27(34-5)28(31)32/h25-27,30H,8-24H2,1-7H3,(H,31,32)/t25-,26?,27?/m1/s1
InChIKeyHTFYOSATQNDDCU-FKDZAPPDSA-N
MW532.95 g/mol
LogP9.21
Rot. Bonds23

About (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid

(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid (PubChem CID 57154570) has the molecular formula C29H60O4SSi and a molecular weight of 532.95 g/mol. Its IUPAC name is (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid.

Molecular Properties

Compound Name(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid
PubChem CID57154570
Molecular FormulaC29H60O4SSi
Molecular Weight532.95 g/mol
Exact Mass532.40
IUPAC Name(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid
SMILESCCCCCCCCCCCCCCCCC[C@H](CC(O)C(SC)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H60O4SSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(33-35(6,7)29(2,3)4)24-26(30)27(34-5)28(31)32/h25-27,30H,8-24H2,1-7H3,(H,31,32)/t25-,26?,27?/m1/s1
InChIKeyHTFYOSATQNDDCU-FKDZAPPDSA-N
XLogP9.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid?
The IUPAC name of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid (CID 57154570) is (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid.
What is the SMILES notation for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid?
The canonical SMILES for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid is CCCCCCCCCCCCCCCCC[C@H](CC(O)C(SC)C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid?
The InChIKey is HTFYOSATQNDDCU-FKDZAPPDSA-N. The full InChI is InChI=1S/C29H60O4SSi/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(33-35(6,7)29(2,3)4)24-26(30)27(34-5)28(31)32/h25-27,30H,8-24H2,1-7H3,(H,31,32)/t25-,26?,27?/m1/s1.
What are the key properties of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid?
(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid has a molecular weight of 532.95 g/mol, XLogP of 9.21, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylsulfanyldocosanoic acid is sourced from PubChem (CID 57154570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).