2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate

C31H46O7S — CID 148803458

About 2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate

2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate (PubChem CID 148803458) has the molecular formula C31H46O7S and a molecular weight of 562.77 g/mol. Its IUPAC name is 2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate.

Molecular Properties

• Compound Name: 2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate
• PubChem CID: 148803458
• Molecular Formula: C31H46O7S
• Molecular Weight: 562.77 g/mol
• Exact Mass: 562.30
• IUPAC Name: 2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate
• SMILES: CCCCCCOCCOC(=O)CCCSCC[C@H]1C(=O)C[C@@H](O)C1=C=C[C@@H](O)Cc1cccc(COC)c1
• InChI: InChI=1S/C31H46O7S/c1-3-4-5-6-15-37-16-17-38-31(35)11-8-18-39-19-14-28-27(29(33)22-30(28)34)13-12-26(32)21-24-9-7-10-25(20-24)23-36-2/h7,9-10,12,20,26,28-29,32-33H,3-6,8,11,14-19,21-23H2,1-2H3/t13?,26-,28-,29-/m1/s1
• InChIKey: OOMLIGKWRGYYSU-SJSMLSAPSA-N
• XLogP: 4.81
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.77
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate?

The IUPAC name of 2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate (CID 148803458) is 2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate.

What is the SMILES notation for 2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate?

The canonical SMILES for 2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate is CCCCCCOCCOC(=O)CCCSCC[C@H]1C(=O)C[C@@H](O)C1=C=C[C@@H](O)Cc1cccc(COC)c1.

What is the InChIKey of 2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate?

The InChIKey is OOMLIGKWRGYYSU-SJSMLSAPSA-N. The full InChI is InChI=1S/C31H46O7S/c1-3-4-5-6-15-37-16-17-38-31(35)11-8-18-39-19-14-28-27(29(33)22-30(28)34)13-12-26(32)21-24-9-7-10-25(20-24)23-36-2/h7,9-10,12,20,26,28-29,32-33H,3-6,8,11,14-19,21-23H2,1-2H3/t13?,26-,28-,29-/m1/s1.

What are the key properties of 2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate?

2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate has a molecular weight of 562.77 g/mol, XLogP of 4.81, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hexoxyethyl 4-[2-[(1R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enylidene]-5-oxocyclopentyl]ethylsulfanyl]butanoate is sourced from PubChem (CID 148803458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).