(5S)-5-hydroxy-6-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid

C32H46O5 — CID 57483424

About (5S)-5-hydroxy-6-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid

(5S)-5-hydroxy-6-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid (PubChem CID 57483424) has the molecular formula C32H46O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is (5S)-5-hydroxy-6-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid.

Molecular Properties

• Compound Name: (5S)-5-hydroxy-6-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
• PubChem CID: 57483424
• Molecular Formula: C32H46O5
• Molecular Weight: 510.72 g/mol
• Exact Mass: 510.33
• IUPAC Name: (5S)-5-hydroxy-6-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
• SMILES: CCC(CC)(c1ccc(/C=C/C(O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H](O)CCCC(=O)O)c(C)c1
• InChI: InChI=1S/C32H46O5/c1-8-32(9-2,25-15-13-24(22(3)19-25)14-18-29(34)31(5,6)7)26-16-17-28(23(4)20-26)37-21-27(33)11-10-12-30(35)36/h13-20,27,29,33-34H,8-12,21H2,1-7H3,(H,35,36)/b18-14+/t27-,29?/m0/s1
• InChIKey: VLEMMJGXIOQOCK-HRLTWUSDSA-N
• XLogP: 6.82
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.72
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (5S)-5-hydroxy-6-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid (CID 57483424) is (5S)-5-hydroxy-6-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid.

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

The canonical SMILES for (5S)-5-hydroxy-6-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid is CCC(CC)(c1ccc(/C=C/C(O)C(C)(C)C)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-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid?

The InChIKey is VLEMMJGXIOQOCK-HRLTWUSDSA-N. The full InChI is InChI=1S/C32H46O5/c1-8-32(9-2,25-15-13-24(22(3)19-25)14-18-29(34)31(5,6)7)26-16-17-28(23(4)20-26)37-21-27(33)11-10-12-30(35)36/h13-20,27,29,33-34H,8-12,21H2,1-7H3,(H,35,36)/b18-14+/t27-,29?/m0/s1.

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

(5S)-5-hydroxy-6-[4-[3-[4-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid has a molecular weight of 510.72 g/mol, XLogP of 6.82, 13 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-[(E)-3-hydroxy-4,4-dimethylpent-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid is sourced from PubChem (CID 57483424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).