[3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

C41H50O9 — CID 118634036

About [3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

[3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 118634036) has the molecular formula C41H50O9 and a molecular weight of 686.84 g/mol. Its IUPAC name is [3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• PubChem CID: 118634036
• Molecular Formula: C41H50O9
• Molecular Weight: 686.84 g/mol
• Exact Mass: 686.35
• IUPAC Name: [3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• SMILES: C#CCCCC(=O)Oc1cc(OC(=O)CCCC#C)cc(OC(=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/C41H50O9/c1-3-5-10-19-39(45)48-32-26-33(49-40(46)20-11-6-4-2)28-34(27-32)50-41(47)21-15-8-7-14-18-35-36(38(44)29-37(35)43)25-24-31(42)23-22-30-16-12-9-13-17-30/h1-2,7,9,12-14,16-17,26-28,31,35-38,42-44H,5-6,8,10-11,15,18-25,29H2/b14-7-/t31-,35+,36+,37-,38+/m0/s1
• InChIKey: YBPIJIZJXLLKQR-VHAIIOAQSA-N
• XLogP: 6.26
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.84
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The IUPAC name of [3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 118634036) is [3,5-di(hex-5-ynoyloxy)phenyl] (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 [3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for [3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is C#CCCCC(=O)Oc1cc(OC(=O)CCCC#C)cc(OC(=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 [3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The InChIKey is YBPIJIZJXLLKQR-VHAIIOAQSA-N. The full InChI is InChI=1S/C41H50O9/c1-3-5-10-19-39(45)48-32-26-33(49-40(46)20-11-6-4-2)28-34(27-32)50-41(47)21-15-8-7-14-18-35-36(38(44)29-37(35)43)25-24-31(42)23-22-30-16-12-9-13-17-30/h1-2,7,9,12-14,16-17,26-28,31,35-38,42-44H,5-6,8,10-11,15,18-25,29H2/b14-7-/t31-,35+,36+,37-,38+/m0/s1.

What are the key properties of [3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

[3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 686.84 g/mol, XLogP of 6.26, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 118634036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).