(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid

C33H46O5 — CID 58598602

About (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid

(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid (PubChem CID 58598602) has the molecular formula C33H46O5 and a molecular weight of 522.73 g/mol. Its IUPAC name is (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
• PubChem CID: 58598602
• Molecular Formula: C33H46O5
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.33
• IUPAC Name: (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
• SMILES: CCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CCC(=O)O)c(C)c2)cc1C)CCC
• InChI: InChI=1S/C33H46O5/c1-7-18-32(37,19-8-2)20-17-26-11-12-27(21-24(26)5)33(9-3,10-4)28-13-15-30(25(6)22-28)38-23-29(34)14-16-31(35)36/h11-13,15,21-22,29,34,37H,7-10,14,16,18-19,23H2,1-6H3,(H,35,36)/t29-/m0/s1
• InChIKey: DAKBCFOTLMIKHB-LJAQVGFWSA-N
• XLogP: 6.70
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	6.70
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 (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?

The IUPAC name of (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid (CID 58598602) is (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid.

What is the SMILES notation for (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?

The canonical SMILES for (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid is CCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CCC(=O)O)c(C)c2)cc1C)CCC.

What is the InChIKey of (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?

The InChIKey is DAKBCFOTLMIKHB-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H46O5/c1-7-18-32(37,19-8-2)20-17-26-11-12-27(21-24(26)5)33(9-3,10-4)28-13-15-30(25(6)22-28)38-23-29(34)14-16-31(35)36/h11-13,15,21-22,29,34,37H,7-10,14,16,18-19,23H2,1-6H3,(H,35,36)/t29-/m0/s1.

What are the key properties of (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?

(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid has a molecular weight of 522.73 g/mol, XLogP of 6.70, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid is sourced from PubChem (CID 58598602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).