2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

C24H34O6S2 — CID 54494265

About 2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (PubChem CID 54494265) has the molecular formula C24H34O6S2 and a molecular weight of 482.66 g/mol. Its IUPAC name is 2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
• PubChem CID: 54494265
• Molecular Formula: C24H34O6S2
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.18
• IUPAC Name: 2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
• SMILES: CC(C)OCc1cccc(CC(O)C=C[C@H]2C(O)CC(=O)C2SCCCSCC(=O)O)c1
• InChI: InChI=1S/C24H34O6S2/c1-16(2)30-14-18-6-3-5-17(11-18)12-19(25)7-8-20-21(26)13-22(27)24(20)32-10-4-9-31-15-23(28)29/h3,5-8,11,16,19-21,24-26H,4,9-10,12-15H2,1-2H3,(H,28,29)/t19?,20-,21?,24?/m0/s1
• InChIKey: XXYIPKURCSVAKW-ZIBRVTKESA-N
• XLogP: 3.33
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
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 2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?

The IUPAC name of 2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (CID 54494265) is 2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.

What is the SMILES notation for 2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?

The canonical SMILES for 2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is CC(C)OCc1cccc(CC(O)C=C[C@H]2C(O)CC(=O)C2SCCCSCC(=O)O)c1.

What is the InChIKey of 2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?

The InChIKey is XXYIPKURCSVAKW-ZIBRVTKESA-N. The full InChI is InChI=1S/C24H34O6S2/c1-16(2)30-14-18-6-3-5-17(11-18)12-19(25)7-8-20-21(26)13-22(27)24(20)32-10-4-9-31-15-23(28)29/h3,5-8,11,16,19-21,24-26H,4,9-10,12-15H2,1-2H3,(H,28,29)/t19?,20-,21?,24?/m0/s1.

What are the key properties of 2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?

2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid has a molecular weight of 482.66 g/mol, XLogP of 3.33, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S)-3-hydroxy-2-[3-hydroxy-4-[3-(propan-2-yloxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is sourced from PubChem (CID 54494265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).