(2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid

C29H50O4 — CID 10479487

IUPAC(2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@H](C[C@H](O)[C@H](CCCCCC)C(=O)O)OCc1ccccc1
InChIInChI=1S/C29H50O4/c1-3-5-7-9-10-11-12-13-17-21-26(33-24-25-19-15-14-16-20-25)23-28(30)27(29(31)32)22-18-8-6-4-2/h14-16,19-20,26-28,30H,3-13,17-18,21-24H2,1-2H3,(H,31,32)/t26-,27+,28+/m1/s1
InChIKeyNYMBAVXCWMVOCP-PKTNWEFCSA-N
MW462.72 g/mol
LogP7.91
Rot. Bonds22

About (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid

(2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid (PubChem CID 10479487) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid.

Molecular Properties

Compound Name(2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid
PubChem CID10479487
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Name(2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid
SMILESCCCCCCCCCCC[C@H](C[C@H](O)[C@H](CCCCCC)C(=O)O)OCc1ccccc1
InChIInChI=1S/C29H50O4/c1-3-5-7-9-10-11-12-13-17-21-26(33-24-25-19-15-14-16-20-25)23-28(30)27(29(31)32)22-18-8-6-4-2/h14-16,19-20,26-28,30H,3-13,17-18,21-24H2,1-2H3,(H,31,32)/t26-,27+,28+/m1/s1
InChIKeyNYMBAVXCWMVOCP-PKTNWEFCSA-N
XLogP7.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid?
The IUPAC name of (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid (CID 10479487) is (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid.
What is the SMILES notation for (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid?
The canonical SMILES for (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid is CCCCCCCCCCC[C@H](C[C@H](O)[C@H](CCCCCC)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid?
The InChIKey is NYMBAVXCWMVOCP-PKTNWEFCSA-N. The full InChI is InChI=1S/C29H50O4/c1-3-5-7-9-10-11-12-13-17-21-26(33-24-25-19-15-14-16-20-25)23-28(30)27(29(31)32)22-18-8-6-4-2/h14-16,19-20,26-28,30H,3-13,17-18,21-24H2,1-2H3,(H,31,32)/t26-,27+,28+/m1/s1.
What are the key properties of (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid?
(2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid has a molecular weight of 462.72 g/mol, XLogP of 7.91, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid is sourced from PubChem (CID 10479487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).