(5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid

C33H44O5 — CID 57483406

About (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid

(5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid (PubChem CID 57483406) has the molecular formula C33H44O5 and a molecular weight of 520.71 g/mol. Its IUPAC name is (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid.

Molecular Properties

• Compound Name: (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
• PubChem CID: 57483406
• Molecular Formula: C33H44O5
• Molecular Weight: 520.71 g/mol
• Exact Mass: 520.32
• IUPAC Name: (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
• SMILES: CCC(CC)(c1ccc(C#CC2(O)CCCCC2)c(C)c1)c1ccc(OC[C@@H](O)CCCC(=O)O)c(C)c1
• InChI: InChI=1S/C33H44O5/c1-5-33(6-2,27-14-13-26(24(3)21-27)17-20-32(37)18-8-7-9-19-32)28-15-16-30(25(4)22-28)38-23-29(34)11-10-12-31(35)36/h13-16,21-22,29,34,37H,5-12,18-19,23H2,1-4H3,(H,35,36)/t29-/m0/s1
• InChIKey: MXJWHBUDPZTARX-LJAQVGFWSA-N
• XLogP: 6.45
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.71
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid?

The IUPAC name of (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid (CID 57483406) is (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid.

What is the SMILES notation for (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid?

The canonical SMILES for (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid is CCC(CC)(c1ccc(C#CC2(O)CCCCC2)c(C)c1)c1ccc(OC[C@@H](O)CCCC(=O)O)c(C)c1.

What is the InChIKey of (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid?

The InChIKey is MXJWHBUDPZTARX-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H44O5/c1-5-33(6-2,27-14-13-26(24(3)21-27)17-20-32(37)18-8-7-9-19-32)28-15-16-30(25(4)22-28)38-23-29(34)11-10-12-31(35)36/h13-16,21-22,29,34,37H,5-12,18-19,23H2,1-4H3,(H,35,36)/t29-/m0/s1.

What are the key properties of (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid?

(5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid has a molecular weight of 520.71 g/mol, XLogP of 6.45, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclohexyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid is sourced from PubChem (CID 57483406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).