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

C35H38O9 — CID 118634037

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

[3,5-di(prop-2-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 118634037) has the molecular formula C35H38O9 and a molecular weight of 602.68 g/mol. Its IUPAC name is [3,5-di(prop-2-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(prop-2-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• PubChem CID: 118634037
• Molecular Formula: C35H38O9
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.25
• IUPAC Name: [3,5-di(prop-2-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• SMILES: C#CC(=O)Oc1cc(OC(=O)C#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/C35H38O9/c1-3-33(39)42-26-20-27(43-34(40)4-2)22-28(21-26)44-35(41)15-11-6-5-10-14-29-30(32(38)23-31(29)37)19-18-25(36)17-16-24-12-8-7-9-13-24/h1-2,5,7-10,12-13,20-22,25,29-32,36-38H,6,11,14-19,23H2/b10-5-/t25-,29+,30+,31-,32+/m0/s1
• InChIKey: ZQIPXZLWKTUIDV-JEQLNXLCSA-N
• XLogP: 3.92
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	3.92
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': 'Michael_acceptor_5', '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(prop-2-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(prop-2-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 118634037) is [3,5-di(prop-2-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(prop-2-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(prop-2-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is C#CC(=O)Oc1cc(OC(=O)C#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(prop-2-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The InChIKey is ZQIPXZLWKTUIDV-JEQLNXLCSA-N. The full InChI is InChI=1S/C35H38O9/c1-3-33(39)42-26-20-27(43-34(40)4-2)22-28(21-26)44-35(41)15-11-6-5-10-14-29-30(32(38)23-31(29)37)19-18-25(36)17-16-24-12-8-7-9-13-24/h1-2,5,7-10,12-13,20-22,25,29-32,36-38H,6,11,14-19,23H2/b10-5-/t25-,29+,30+,31-,32+/m0/s1.

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

[3,5-di(prop-2-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 602.68 g/mol, XLogP of 3.92, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-di(prop-2-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 118634037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).