[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate

C31H38O6 — CID 118634038

About [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate

[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate (PubChem CID 118634038) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate.

Molecular Properties

• Compound Name: [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate
• PubChem CID: 118634038
• Molecular Formula: C31H38O6
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.27
• IUPAC Name: [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate
• SMILES: C#CCC(CC#C)C(=O)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C31H38O6/c1-3-12-24(13-4-2)31(36)37-30(35)17-11-6-5-10-16-26-27(29(34)22-28(26)33)21-20-25(32)19-18-23-14-8-7-9-15-23/h1-2,5,7-10,14-15,20-21,24-29,32-34H,6,11-13,16-19,22H2/b10-5-,21-20+/t25-,26+,27+,28-,29+/m0/s1
• InChIKey: MWCBKJZRSMYWPZ-GCZQZSOTSA-N
• XLogP: 3.74
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate?

The IUPAC name of [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate (CID 118634038) is [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate.

What is the SMILES notation for [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate?

The canonical SMILES for [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate is C#CCC(CC#C)C(=O)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O.

What is the InChIKey of [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate?

The InChIKey is MWCBKJZRSMYWPZ-GCZQZSOTSA-N. The full InChI is InChI=1S/C31H38O6/c1-3-12-24(13-4-2)31(36)37-30(35)17-11-6-5-10-16-26-27(29(34)22-28(26)33)21-20-25(32)19-18-23-14-8-7-9-15-23/h1-2,5,7-10,14-15,20-21,24-29,32-34H,6,11-13,16-19,22H2/b10-5-,21-20+/t25-,26+,27+,28-,29+/m0/s1.

What are the key properties of [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate?

[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate has a molecular weight of 506.64 g/mol, XLogP of 3.74, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoyl] 2-prop-2-ynylpent-4-ynoate is sourced from PubChem (CID 118634038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).