7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C33H48O9 — CID 57255292

About 7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 57255292) has the molecular formula C33H48O9 and a molecular weight of 588.74 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• PubChem CID: 57255292
• Molecular Formula: C33H48O9
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.33
• IUPAC Name: 7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
• SMILES: O=C(O)CCCC=CC[C@@H]1[C@@H](CC[C@@H](OC2CCCCO2)C2OCc3ccccc3O2)[C@H](OC2CCCCO2)C[C@@H]1O
• InChI: InChI=1S/C33H48O9/c34-26-21-29(41-32-16-8-10-20-38-32)25(24(26)12-3-1-2-4-14-30(35)36)17-18-28(40-31-15-7-9-19-37-31)33-39-22-23-11-5-6-13-27(23)42-33/h1,3,5-6,11,13,24-26,28-29,31-34H,2,4,7-10,12,14-22H2,(H,35,36)/t24-,25-,26+,28-,29-,31?,32?,33?/m1/s1
• InChIKey: NKJORYSZNGOGFY-HLAWGQBBSA-N
• XLogP: 5.72
• TPSA: 112.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	5.72
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 7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The IUPAC name of 7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 57255292) is 7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1[C@@H](CC[C@@H](OC2CCCCO2)C2OCc3ccccc3O2)[C@H](OC2CCCCO2)C[C@@H]1O.

What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

The InChIKey is NKJORYSZNGOGFY-HLAWGQBBSA-N. The full InChI is InChI=1S/C33H48O9/c34-26-21-29(41-32-16-8-10-20-38-32)25(24(26)12-3-1-2-4-14-30(35)36)17-18-28(40-31-15-7-9-19-37-31)33-39-22-23-11-5-6-13-27(23)42-33/h1,3,5-6,11,13,24-26,28-29,31-34H,2,4,7-10,12,14-22H2,(H,35,36)/t24-,25-,26+,28-,29-,31?,32?,33?/m1/s1.

What are the key properties of 7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?

7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 588.74 g/mol, XLogP of 5.72, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R,5S)-2-[(3R)-3-(4H-1,3-benzodioxin-2-yl)-3-(oxan-2-yloxy)propyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57255292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).