2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate

C32H48O8S — CID 68981850

About 2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate

2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate (PubChem CID 68981850) has the molecular formula C32H48O8S and a molecular weight of 592.80 g/mol. Its IUPAC name is 2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate
• PubChem CID: 68981850
• Molecular Formula: C32H48O8S
• Molecular Weight: 592.80 g/mol
• Exact Mass: 592.31
• IUPAC Name: 2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate
• SMILES: CCCCCCC(=O)OCCOC(=O)CCCSCC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)Cc1cccc(COC)c1
• InChI: InChI=1S/C32H48O8S/c1-3-4-5-6-11-31(36)39-16-17-40-32(37)12-8-18-41-19-15-28-27(29(34)22-30(28)35)14-13-26(33)21-24-9-7-10-25(20-24)23-38-2/h7,9-10,13-14,20,26-29,33-34H,3-6,8,11-12,15-19,21-23H2,1-2H3/b14-13+/t26-,27+,28-,29-/m1/s1
• InChIKey: WROKNCYQKNECPC-FFPWAJIGSA-N
• XLogP: 4.82
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.80
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate?

The IUPAC name of 2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate (CID 68981850) is 2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate.

What is the SMILES notation for 2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate?

The canonical SMILES for 2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate is CCCCCCC(=O)OCCOC(=O)CCCSCC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)Cc1cccc(COC)c1.

What is the InChIKey of 2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate?

The InChIKey is WROKNCYQKNECPC-FFPWAJIGSA-N. The full InChI is InChI=1S/C32H48O8S/c1-3-4-5-6-11-31(36)39-16-17-40-32(37)12-8-18-41-19-15-28-27(29(34)22-30(28)35)14-13-26(33)21-24-9-7-10-25(20-24)23-38-2/h7,9-10,13-14,20,26-29,33-34H,3-6,8,11-12,15-19,21-23H2,1-2H3/b14-13+/t26-,27+,28-,29-/m1/s1.

What are the key properties of 2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate?

2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate has a molecular weight of 592.80 g/mol, XLogP of 4.82, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl heptanoate is sourced from PubChem (CID 68981850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).