[4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate

C28H37IO7 — CID 73460176

About [4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate

[4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate (PubChem CID 73460176) has the molecular formula C28H37IO7 and a molecular weight of 612.50 g/mol. Its IUPAC name is [4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate
• PubChem CID: 73460176
• Molecular Formula: C28H37IO7
• Molecular Weight: 612.50 g/mol
• Exact Mass: 612.16
• IUPAC Name: [4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate
• SMILES: CC(=O)OC(C=CC1C(OC(C)=O)CC(OC(C)=O)C1CC=CCCCI)CCOc1ccccc1
• InChI: InChI=1S/C28H37IO7/c1-20(30)34-24(16-18-33-23-11-7-6-8-12-23)14-15-26-25(13-9-4-5-10-17-29)27(35-21(2)31)19-28(26)36-22(3)32/h4,6-9,11-12,14-15,24-28H,5,10,13,16-19H2,1-3H3
• InChIKey: SFXLWXFSAUNMCT-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.50
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate?

The IUPAC name of [4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate (CID 73460176) is [4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate.

What is the SMILES notation for [4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate?

The canonical SMILES for [4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate is CC(=O)OC(C=CC1C(OC(C)=O)CC(OC(C)=O)C1CC=CCCCI)CCOc1ccccc1.

What is the InChIKey of [4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate?

The InChIKey is SFXLWXFSAUNMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37IO7/c1-20(30)34-24(16-18-33-23-11-7-6-8-12-23)14-15-26-25(13-9-4-5-10-17-29)27(35-21(2)31)19-28(26)36-22(3)32/h4,6-9,11-12,14-15,24-28H,5,10,13,16-19H2,1-3H3.

What are the key properties of [4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate?

[4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate has a molecular weight of 612.50 g/mol, XLogP of 5.60, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-3-(3-acetyloxy-5-phenoxypent-1-enyl)-2-(6-iodohex-2-enyl)cyclopentyl] acetate is sourced from PubChem (CID 73460176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).