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

C37H60O3Si — CID 14610785

IUPAC(2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)O)[Si](C)(C)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C37H60O3Si/c1-5-7-9-11-12-13-14-15-20-26-33(40-31-32-24-18-16-19-25-32)30-36(35(37(38)39)29-23-10-8-6-2)41(3,4)34-27-21-17-22-28-34/h16-19,21-22,24-25,27-28,33,35-36H,5-15,20,23,26,29-31H2,1-4H3,(H,38,39)/t33-,35-,36-/m0/s1
InChIKeyGNRKBPMLIVHYKB-QBDOPFNQSA-N
MW580.97 g/mol
LogP10.54
Rot. Bonds24

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

(2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid (PubChem CID 14610785) has the molecular formula C37H60O3Si and a molecular weight of 580.97 g/mol. Its IUPAC name is (2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid.

Molecular Properties

Compound Name(2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid
PubChem CID14610785
Molecular FormulaC37H60O3Si
Molecular Weight580.97 g/mol
Exact Mass580.43
IUPAC Name(2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)O)[Si](C)(C)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C37H60O3Si/c1-5-7-9-11-12-13-14-15-20-26-33(40-31-32-24-18-16-19-25-32)30-36(35(37(38)39)29-23-10-8-6-2)41(3,4)34-27-21-17-22-28-34/h16-19,21-22,24-25,27-28,33,35-36H,5-15,20,23,26,29-31H2,1-4H3,(H,38,39)/t33-,35-,36-/m0/s1
InChIKeyGNRKBPMLIVHYKB-QBDOPFNQSA-N
XLogP10.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.97
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid?
The IUPAC name of (2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid (CID 14610785) is (2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid.
What is the SMILES notation for (2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid?
The canonical SMILES for (2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid is CCCCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)O)[Si](C)(C)c1ccccc1)OCc1ccccc1.
What is the InChIKey of (2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid?
The InChIKey is GNRKBPMLIVHYKB-QBDOPFNQSA-N. The full InChI is InChI=1S/C37H60O3Si/c1-5-7-9-11-12-13-14-15-20-26-33(40-31-32-24-18-16-19-25-32)30-36(35(37(38)39)29-23-10-8-6-2)41(3,4)34-27-21-17-22-28-34/h16-19,21-22,24-25,27-28,33,35-36H,5-15,20,23,26,29-31H2,1-4H3,(H,38,39)/t33-,35-,36-/m0/s1.
What are the key properties of (2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid?
(2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid has a molecular weight of 580.97 g/mol, XLogP of 10.54, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-3-[dimethyl(phenyl)silyl]-2-hexyl-5-phenylmethoxyhexadecanoic acid is sourced from PubChem (CID 14610785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).