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

C27H56O3SSi — CID 57034637

IUPAC(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid
SMILESCCCCCCCCCCC[C@H](CC(O)C(CCCCC)C(=O)S)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O3SSi/c1-8-10-12-13-14-15-16-17-19-20-23(30-32(6,7)27(3,4)5)22-25(28)24(26(29)31)21-18-11-9-2/h23-25,28H,8-22H2,1-7H3,(H,29,31)/t23-,24?,25?/m1/s1
InChIKeyQSZFNTBOUUBIQC-CZUALIRWSA-N
MW488.90 g/mol
LogP8.70
Rot. Bonds20

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

(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid (PubChem CID 57034637) has the molecular formula C27H56O3SSi and a molecular weight of 488.90 g/mol. Its IUPAC name is (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid.

Molecular Properties

Compound Name(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid
PubChem CID57034637
Molecular FormulaC27H56O3SSi
Molecular Weight488.90 g/mol
Exact Mass488.37
IUPAC Name(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid
SMILESCCCCCCCCCCC[C@H](CC(O)C(CCCCC)C(=O)S)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O3SSi/c1-8-10-12-13-14-15-16-17-19-20-23(30-32(6,7)27(3,4)5)22-25(28)24(26(29)31)21-18-11-9-2/h23-25,28H,8-22H2,1-7H3,(H,29,31)/t23-,24?,25?/m1/s1
InChIKeyQSZFNTBOUUBIQC-CZUALIRWSA-N
XLogP8.70
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.90
LogP ≤ 58.70
H-Bond Donors ≤ 52
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': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-pentylhexadecanethioic S-acid?
The IUPAC name of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid (CID 57034637) is (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid.
What is the SMILES notation for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid?
The canonical SMILES for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid is CCCCCCCCCCC[C@H](CC(O)C(CCCCC)C(=O)S)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid?
The InChIKey is QSZFNTBOUUBIQC-CZUALIRWSA-N. The full InChI is InChI=1S/C27H56O3SSi/c1-8-10-12-13-14-15-16-17-19-20-23(30-32(6,7)27(3,4)5)22-25(28)24(26(29)31)21-18-11-9-2/h23-25,28H,8-22H2,1-7H3,(H,29,31)/t23-,24?,25?/m1/s1.
What are the key properties of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid?
(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid has a molecular weight of 488.90 g/mol, XLogP of 8.70, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-pentylhexadecanethioic S-acid is sourced from PubChem (CID 57034637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).