methyl 2-[3-[(1R,2S)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

C26H32O4S2 — CID 68558865

About methyl 2-[3-[(1R,2S)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

methyl 2-[3-[(1R,2S)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 68558865) has the molecular formula C26H32O4S2 and a molecular weight of 472.67 g/mol. Its IUPAC name is methyl 2-[3-[(1R,2S)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(1R,2S)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
• PubChem CID: 68558865
• Molecular Formula: C26H32O4S2
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.17
• IUPAC Name: methyl 2-[3-[(1R,2S)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
• SMILES: COC(=O)CSCCCS[C@H]1C(=O)CC[C@H]1C=CC(O)CCc1ccc2ccccc2c1
• InChI: InChI=1S/C26H32O4S2/c1-30-25(29)18-31-15-4-16-32-26-21(11-14-24(26)28)10-13-23(27)12-8-19-7-9-20-5-2-3-6-22(20)17-19/h2-3,5-7,9-10,13,17,21,23,26-27H,4,8,11-12,14-16,18H2,1H3/t21-,23?,26-/m1/s1
• InChIKey: JGWVXHKMBLOONH-XIHZFDFCSA-N
• XLogP: 5.07
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?

The IUPAC name of methyl 2-[3-[(1R,2S)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 68558865) is methyl 2-[3-[(1R,2S)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

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

The canonical SMILES for methyl 2-[3-[(1R,2S)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(=O)CC[C@H]1C=CC(O)CCc1ccc2ccccc2c1.

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

The InChIKey is JGWVXHKMBLOONH-XIHZFDFCSA-N. The full InChI is InChI=1S/C26H32O4S2/c1-30-25(29)18-31-15-4-16-32-26-21(11-14-24(26)28)10-13-23(27)12-8-19-7-9-20-5-2-3-6-22(20)17-19/h2-3,5-7,9-10,13,17,21,23,26-27H,4,8,11-12,14-16,18H2,1H3/t21-,23?,26-/m1/s1.

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

methyl 2-[3-[(1R,2S)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 472.67 g/mol, XLogP of 5.07, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(1R,2S)-2-(3-hydroxy-5-naphthalen-2-ylpent-1-enyl)-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 68558865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).