methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate

C28H49NO7 — CID 22088138

About methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate

methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate (PubChem CID 22088138) has the molecular formula C28H49NO7 and a molecular weight of 511.70 g/mol. Its IUPAC name is methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
• PubChem CID: 22088138
• Molecular Formula: C28H49NO7
• Molecular Weight: 511.70 g/mol
• Exact Mass: 511.35
• IUPAC Name: methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
• SMILES: CCCCCC1(CCC2C(NC(=O)OC(C)(C)C)CC(O)C2C/C=C/CCCC(=O)OC)OCCO1
• InChI: InChI=1S/C28H49NO7/c1-6-7-12-16-28(34-18-19-35-28)17-15-21-22(13-10-8-9-11-14-25(31)33-5)24(30)20-23(21)29-26(32)36-27(2,3)4/h8,10,21-24,30H,6-7,9,11-20H2,1-5H3,(H,29,32)/b10-8+
• InChIKey: JXQVADQCHGFOFL-CSKARUKUSA-N
• XLogP: 5.27
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The IUPAC name of methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate (CID 22088138) is methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate is CCCCCC1(CCC2C(NC(=O)OC(C)(C)C)CC(O)C2C/C=C/CCCC(=O)OC)OCCO1.

What is the InChIKey of methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The InChIKey is JXQVADQCHGFOFL-CSKARUKUSA-N. The full InChI is InChI=1S/C28H49NO7/c1-6-7-12-16-28(34-18-19-35-28)17-15-21-22(13-10-8-9-11-14-25(31)33-5)24(30)20-23(21)29-26(32)36-27(2,3)4/h8,10,21-24,30H,6-7,9,11-20H2,1-5H3,(H,29,32)/b10-8+.

What are the key properties of methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate has a molecular weight of 511.70 g/mol, XLogP of 5.27, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-7-[5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 22088138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).