(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol

C28H52O2SSi — CID 57275408

IUPAC(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol
SMILESCCCCCCCCCCC[C@H](CC(O)C(C)Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H52O2SSi/c1-8-9-10-11-12-13-14-15-17-20-25(30-32(6,7)28(3,4)5)23-27(29)24(2)31-26-21-18-16-19-22-26/h16,18-19,21-22,24-25,27,29H,8-15,17,20,23H2,1-7H3/t24?,25-,27?/m1/s1
InChIKeyWGLLJZJSLLILQF-JEUPEJDTSA-N
MW480.88 g/mol
LogP9.23
Rot. Bonds17

About (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol

(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol (PubChem CID 57275408) has the molecular formula C28H52O2SSi and a molecular weight of 480.88 g/mol. Its IUPAC name is (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol.

Molecular Properties

Compound Name(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol
PubChem CID57275408
Molecular FormulaC28H52O2SSi
Molecular Weight480.88 g/mol
Exact Mass480.35
IUPAC Name(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol
SMILESCCCCCCCCCCC[C@H](CC(O)C(C)Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H52O2SSi/c1-8-9-10-11-12-13-14-15-17-20-25(30-32(6,7)28(3,4)5)23-27(29)24(2)31-26-21-18-16-19-22-26/h16,18-19,21-22,24-25,27,29H,8-15,17,20,23H2,1-7H3/t24?,25-,27?/m1/s1
InChIKeyWGLLJZJSLLILQF-JEUPEJDTSA-N
XLogP9.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.88
LogP ≤ 59.23
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'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol?
The IUPAC name of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol (CID 57275408) is (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol.
What is the SMILES notation for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol?
The canonical SMILES for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol is CCCCCCCCCCC[C@H](CC(O)C(C)Sc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol?
The InChIKey is WGLLJZJSLLILQF-JEUPEJDTSA-N. The full InChI is InChI=1S/C28H52O2SSi/c1-8-9-10-11-12-13-14-15-17-20-25(30-32(6,7)28(3,4)5)23-27(29)24(2)31-26-21-18-16-19-22-26/h16,18-19,21-22,24-25,27,29H,8-15,17,20,23H2,1-7H3/t24?,25-,27?/m1/s1.
What are the key properties of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol?
(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol has a molecular weight of 480.88 g/mol, XLogP of 9.23, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylsulfanylhexadecan-3-ol is sourced from PubChem (CID 57275408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).