2-[3-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

C22H30O6S2 — CID 12003063

About 2-[3-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid

2-[3-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (PubChem CID 12003063) has the molecular formula C22H30O6S2 and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-[3-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
• PubChem CID: 12003063
• Molecular Formula: C22H30O6S2
• Molecular Weight: 454.61 g/mol
• Exact Mass: 454.15
• IUPAC Name: 2-[3-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
• SMILES: COCc1cccc(CC(O)/C=C/[C@H]2[C@@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
• InChI: InChI=1S/C22H30O6S2/c1-28-13-16-5-2-4-15(10-16)11-17(23)6-7-18-19(24)12-20(25)22(18)30-9-3-8-29-14-21(26)27/h2,4-7,10,17-19,22-24H,3,8-9,11-14H2,1H3,(H,26,27)/b7-6+/t17?,18-,19-,22+/m0/s1
• InChIKey: HPGFXJSSALETIS-ZRWOJJPXSA-N
• XLogP: 2.55
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.61
LogP ≤ 5	2.55
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-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid?

The IUPAC name of 2-[3-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid (CID 12003063) is 2-[3-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid.

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

The canonical SMILES for 2-[3-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is COCc1cccc(CC(O)/C=C/[C@H]2[C@@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1.

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

The InChIKey is HPGFXJSSALETIS-ZRWOJJPXSA-N. The full InChI is InChI=1S/C22H30O6S2/c1-28-13-16-5-2-4-15(10-16)11-17(23)6-7-18-19(24)12-20(25)22(18)30-9-3-8-29-14-21(26)27/h2,4-7,10,17-19,22-24H,3,8-9,11-14H2,1H3,(H,26,27)/b7-6+/t17?,18-,19-,22+/m0/s1.

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

2-[3-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid has a molecular weight of 454.61 g/mol, XLogP of 2.55, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,2S,3S)-3-hydroxy-2-[(E)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid is sourced from PubChem (CID 12003063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).