methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

C24H30O5S3 — CID 91557000

About methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 91557000) has the molecular formula C24H30O5S3 and a molecular weight of 494.70 g/mol. Its IUPAC name is methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
• PubChem CID: 91557000
• Molecular Formula: C24H30O5S3
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.13
• IUPAC Name: methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
• SMILES: COC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@H](O)CCc1cc2ccccc2s1
• InChI: InChI=1S/C24H30O5S3/c1-29-23(28)15-30-11-4-12-31-24-19(20(26)14-21(24)27)10-8-17(25)7-9-18-13-16-5-2-3-6-22(16)32-18/h2-3,5-6,8,10,13,17,19-20,24-26H,4,7,9,11-12,14-15H2,1H3/t17-,19+,20-,24-/m1/s1
• InChIKey: XOGDPXOATADPBZ-SSYAZSBWSA-N
• XLogP: 4.10
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.70
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?

The IUPAC name of methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 91557000) is methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

What is the SMILES notation for methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?

The canonical SMILES for methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@H](O)CCc1cc2ccccc2s1.

What is the InChIKey of methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?

The InChIKey is XOGDPXOATADPBZ-SSYAZSBWSA-N. The full InChI is InChI=1S/C24H30O5S3/c1-29-23(28)15-30-11-4-12-31-24-19(20(26)14-21(24)27)10-8-17(25)7-9-18-13-16-5-2-3-6-22(16)32-18/h2-3,5-6,8,10,13,17,19-20,24-26H,4,7,9,11-12,14-15H2,1H3/t17-,19+,20-,24-/m1/s1.

What are the key properties of methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?

methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 494.70 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(1R,2S,3R)-2-[(3R)-5-(1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 91557000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).