(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid

C35H64O4Si — CID 10053900

IUPAC(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCC)C(=O)O)OCc1ccccc1
InChIInChI=1S/C35H64O4Si/c1-8-10-12-14-15-16-17-18-22-26-31(38-29-30-24-20-19-21-25-30)28-33(39-40(6,7)35(3,4)5)32(34(36)37)27-23-13-11-9-2/h19-21,24-25,31-33H,8-18,22-23,26-29H2,1-7H3,(H,36,37)/t31-,32-,33+/m1/s1
InChIKeyTXCAENHSJIKJGT-SLGZMBILSA-N
MW576.98 g/mol
LogP10.94
Rot. Bonds24

About (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid

(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid (PubChem CID 10053900) has the molecular formula C35H64O4Si and a molecular weight of 576.98 g/mol. Its IUPAC name is (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid.

Molecular Properties

Compound Name(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid
PubChem CID10053900
Molecular FormulaC35H64O4Si
Molecular Weight576.98 g/mol
Exact Mass576.46
IUPAC Name(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCC)C(=O)O)OCc1ccccc1
InChIInChI=1S/C35H64O4Si/c1-8-10-12-14-15-16-17-18-22-26-31(38-29-30-24-20-19-21-25-30)28-33(39-40(6,7)35(3,4)5)32(34(36)37)27-23-13-11-9-2/h19-21,24-25,31-33H,8-18,22-23,26-29H2,1-7H3,(H,36,37)/t31-,32-,33+/m1/s1
InChIKeyTXCAENHSJIKJGT-SLGZMBILSA-N
XLogP10.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.98
LogP ≤ 510.94
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 (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid?
The IUPAC name of (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid (CID 10053900) is (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid.
What is the SMILES notation for (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid?
The canonical SMILES for (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid is CCCCCCCCCCC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCCCCC)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid?
The InChIKey is TXCAENHSJIKJGT-SLGZMBILSA-N. The full InChI is InChI=1S/C35H64O4Si/c1-8-10-12-14-15-16-17-18-22-26-31(38-29-30-24-20-19-21-25-30)28-33(39-40(6,7)35(3,4)5)32(34(36)37)27-23-13-11-9-2/h19-21,24-25,31-33H,8-18,22-23,26-29H2,1-7H3,(H,36,37)/t31-,32-,33+/m1/s1.
What are the key properties of (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid?
(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid has a molecular weight of 576.98 g/mol, XLogP of 10.94, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoic acid is sourced from PubChem (CID 10053900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).