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

C29H42O8S — CID 69291281

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

4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxymethyl 2,2-dimethylpropanoate (PubChem CID 69291281) has the molecular formula C29H42O8S and a molecular weight of 550.71 g/mol. Its IUPAC name is 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxymethyl 2,2-dimethylpropanoate
• PubChem CID: 69291281
• Molecular Formula: C29H42O8S
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.26
• IUPAC Name: 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxymethyl 2,2-dimethylpropanoate
• SMILES: COCc1cccc(C[C@H](O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OCOC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C29H42O8S/c1-29(2,3)28(34)37-19-36-27(33)9-6-13-38-14-12-24-23(25(31)17-26(24)32)11-10-22(30)16-20-7-5-8-21(15-20)18-35-4/h5,7-8,10-11,15,22-25,30-31H,6,9,12-14,16-19H2,1-4H3/t22-,23-,24-,25-/m1/s1
• InChIKey: DMPFEOKBPNXMBU-ZGFBMJKBSA-N
• XLogP: 3.85
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	3.85
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxymethyl 2,2-dimethylpropanoate (CID 69291281) is 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxymethyl 2,2-dimethylpropanoate.

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

The canonical SMILES for 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxymethyl 2,2-dimethylpropanoate is COCc1cccc(C[C@H](O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OCOC(=O)C(C)(C)C)c1.

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

The InChIKey is DMPFEOKBPNXMBU-ZGFBMJKBSA-N. The full InChI is InChI=1S/C29H42O8S/c1-29(2,3)28(34)37-19-36-27(33)9-6-13-38-14-12-24-23(25(31)17-26(24)32)11-10-22(30)16-20-7-5-8-21(15-20)18-35-4/h5,7-8,10-11,15,22-25,30-31H,6,9,12-14,16-19H2,1-4H3/t22-,23-,24-,25-/m1/s1.

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

4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 550.71 g/mol, XLogP of 3.85, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 69291281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).