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

C38H60O8S — CID 91423212

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

2-[4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl tridecanoate (PubChem CID 91423212) has the molecular formula C38H60O8S and a molecular weight of 676.96 g/mol. Its IUPAC name is 2-[4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl tridecanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl tridecanoate
• PubChem CID: 91423212
• Molecular Formula: C38H60O8S
• Molecular Weight: 676.96 g/mol
• Exact Mass: 676.40
• IUPAC Name: 2-[4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl tridecanoate
• SMILES: CCCCCCCCCCCCC(=O)OCCOC(=O)CCCSCC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)Cc1cccc(COC)c1
• InChI: InChI=1S/C38H60O8S/c1-3-4-5-6-7-8-9-10-11-12-17-37(42)45-22-23-46-38(43)18-14-24-47-25-21-34-33(35(40)28-36(34)41)20-19-32(39)27-30-15-13-16-31(26-30)29-44-2/h13,15-16,19-20,26,32-35,39-40H,3-12,14,17-18,21-25,27-29H2,1-2H3/t32-,33-,34-,35-/m1/s1
• InChIKey: UIIUDZFRONQMTR-BAQBVXSRSA-N
• XLogP: 7.16
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.96
LogP ≤ 5	7.16
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,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl tridecanoate?

The IUPAC name of 2-[4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl tridecanoate (CID 91423212) is 2-[4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl tridecanoate.

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

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

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

The InChIKey is UIIUDZFRONQMTR-BAQBVXSRSA-N. The full InChI is InChI=1S/C38H60O8S/c1-3-4-5-6-7-8-9-10-11-12-17-37(42)45-22-23-46-38(43)18-14-24-47-25-21-34-33(35(40)28-36(34)41)20-19-32(39)27-30-15-13-16-31(26-30)29-44-2/h13,15-16,19-20,26,32-35,39-40H,3-12,14,17-18,21-25,27-29H2,1-2H3/t32-,33-,34-,35-/m1/s1.

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

2-[4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl tridecanoate has a molecular weight of 676.96 g/mol, XLogP of 7.16, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxy]ethyl tridecanoate is sourced from PubChem (CID 91423212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).