(2-oxo-2-propan-2-yloxyethyl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate

C28H40O8S — CID 90691848

About (2-oxo-2-propan-2-yloxyethyl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate

(2-oxo-2-propan-2-yloxyethyl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate (PubChem CID 90691848) has the molecular formula C28H40O8S and a molecular weight of 536.69 g/mol. Its IUPAC name is (2-oxo-2-propan-2-yloxyethyl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate.

Molecular Properties

• Compound Name: (2-oxo-2-propan-2-yloxyethyl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
• PubChem CID: 90691848
• Molecular Formula: C28H40O8S
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.24
• IUPAC Name: (2-oxo-2-propan-2-yloxyethyl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
• SMILES: COCc1cccc(C[C@H](O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OCC(=O)OC(C)C)c1
• InChI: InChI=1S/C28H40O8S/c1-19(2)36-28(33)18-35-27(32)8-5-12-37-13-11-24-23(25(30)16-26(24)31)10-9-22(29)15-20-6-4-7-21(14-20)17-34-3/h4,6-7,9-10,14,19,22-25,29-30H,5,8,11-13,15-18H2,1-3H3/t22-,23-,24-,25-/m1/s1
• InChIKey: DGGXKXVBTDDSAI-ZGFBMJKBSA-N
• XLogP: 3.26
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	3.26
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-oxo-2-propan-2-yloxyethyl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?

The IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate (CID 90691848) is (2-oxo-2-propan-2-yloxyethyl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate.

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

The canonical SMILES for (2-oxo-2-propan-2-yloxyethyl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate is COCc1cccc(C[C@H](O)C=C[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)OCC(=O)OC(C)C)c1.

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

The InChIKey is DGGXKXVBTDDSAI-ZGFBMJKBSA-N. The full InChI is InChI=1S/C28H40O8S/c1-19(2)36-28(33)18-35-27(32)8-5-12-37-13-11-24-23(25(30)16-26(24)31)10-9-22(29)15-20-6-4-7-21(14-20)17-34-3/h4,6-7,9-10,14,19,22-25,29-30H,5,8,11-13,15-18H2,1-3H3/t22-,23-,24-,25-/m1/s1.

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

(2-oxo-2-propan-2-yloxyethyl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate has a molecular weight of 536.69 g/mol, XLogP of 3.26, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-2-propan-2-yloxyethyl) 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate is sourced from PubChem (CID 90691848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).