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

C27H34O5S2 — CID 163476355

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

methyl 2-[3-[(1R,2S)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 163476355) has the molecular formula C27H34O5S2 and a molecular weight of 502.70 g/mol. Its IUPAC name is methyl 2-[3-[(1R,2S)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(1R,2S)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
• PubChem CID: 163476355
• Molecular Formula: C27H34O5S2
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.18
• IUPAC Name: methyl 2-[3-[(1R,2S)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
• SMILES: COC(=O)CSCCCS[C@H]1C(=O)CC(O)[C@@H]1/C=C/C(C)(O)CCc1ccc2ccccc2c1
• InChI: InChI=1S/C27H34O5S2/c1-27(31,12-10-19-8-9-20-6-3-4-7-21(20)16-19)13-11-22-23(28)17-24(29)26(22)34-15-5-14-33-18-25(30)32-2/h3-4,6-9,11,13,16,22-23,26,28,31H,5,10,12,14-15,17-18H2,1-2H3/b13-11+/t22-,23?,26+,27?/m0/s1
• InChIKey: CATMQDBOEKESJG-VVPOLXOVSA-N
• XLogP: 4.43
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl 2-[3-[(1R,2S)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 163476355) is methyl 2-[3-[(1R,2S)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

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

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

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

The InChIKey is CATMQDBOEKESJG-VVPOLXOVSA-N. The full InChI is InChI=1S/C27H34O5S2/c1-27(31,12-10-19-8-9-20-6-3-4-7-21(20)16-19)13-11-22-23(28)17-24(29)26(22)34-15-5-14-33-18-25(30)32-2/h3-4,6-9,11,13,16,22-23,26,28,31H,5,10,12,14-15,17-18H2,1-2H3/b13-11+/t22-,23?,26+,27?/m0/s1.

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

methyl 2-[3-[(1R,2S)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 502.70 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(1R,2S)-3-hydroxy-2-[(E)-3-hydroxy-3-methyl-5-naphthalen-2-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 163476355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).