3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

C35H46O9 — CID 86685661

About 3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 86685661) has the molecular formula C35H46O9 and a molecular weight of 610.74 g/mol. Its IUPAC name is 3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: 3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• PubChem CID: 86685661
• Molecular Formula: C35H46O9
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.31
• IUPAC Name: 3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• SMILES: O=Cc1cccc(OCC(=O)OCCCOC(=O)CCC/C=C\C[C@@H]2[C@@H](CC[C@@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O)c1
• InChI: InChI=1S/C35H46O9/c36-24-27-12-8-13-29(22-27)44-25-35(41)43-21-9-20-42-34(40)15-7-2-1-6-14-30-31(33(39)23-32(30)38)19-18-28(37)17-16-26-10-4-3-5-11-26/h1,3-6,8,10-13,22,24,28,30-33,37-39H,2,7,9,14-21,23,25H2/b6-1-/t28-,30+,31+,32-,33+/m0/s1
• InChIKey: UMOMLPVDZBVJRI-WCMRVWTISA-N
• XLogP: 4.60
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The IUPAC name of 3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 86685661) is 3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for 3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for 3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is O=Cc1cccc(OCC(=O)OCCCOC(=O)CCC/C=C\C[C@@H]2[C@@H](CC[C@@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O)c1.

What is the InChIKey of 3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The InChIKey is UMOMLPVDZBVJRI-WCMRVWTISA-N. The full InChI is InChI=1S/C35H46O9/c36-24-27-12-8-13-29(22-27)44-25-35(41)43-21-9-20-42-34(40)15-7-2-1-6-14-30-31(33(39)23-32(30)38)19-18-28(37)17-16-26-10-4-3-5-11-26/h1,3-6,8,10-13,22,24,28,30-33,37-39H,2,7,9,14-21,23,25H2/b6-1-/t28-,30+,31+,32-,33+/m0/s1.

What are the key properties of 3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 610.74 g/mol, XLogP of 4.60, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-formylphenoxy)acetyl]oxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 86685661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).