(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate

C35H45NO7 — CID 70486848

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate (PubChem CID 70486848) has the molecular formula C35H45NO7 and a molecular weight of 591.75 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate.

Molecular Properties

• Compound Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
• PubChem CID: 70486848
• Molecular Formula: C35H45NO7
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.32
• IUPAC Name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
• SMILES: CC1(C)OCC(COC(=O)CC/C=C\CC[C@H]2[C@@H](OCc3ccc(-c4ccccc4)cc3)CC(=O)[C@@H]2N2CCOCC2)O1
• InChI: InChI=1S/C35H45NO7/c1-35(2)42-25-29(43-35)24-41-33(38)13-9-4-3-8-12-30-32(22-31(37)34(30)36-18-20-39-21-19-36)40-23-26-14-16-28(17-15-26)27-10-6-5-7-11-27/h3-7,10-11,14-17,29-30,32,34H,8-9,12-13,18-25H2,1-2H3/b4-3-/t29?,30-,32-,34+/m0/s1
• InChIKey: MODDLEFXOOAWGY-WJBIAXGESA-N
• XLogP: 5.34
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?

The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate (CID 70486848) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate.

What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?

The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate is CC1(C)OCC(COC(=O)CC/C=C\CC[C@H]2[C@@H](OCc3ccc(-c4ccccc4)cc3)CC(=O)[C@@H]2N2CCOCC2)O1.

What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?

The InChIKey is MODDLEFXOOAWGY-WJBIAXGESA-N. The full InChI is InChI=1S/C35H45NO7/c1-35(2)42-25-29(43-35)24-41-33(38)13-9-4-3-8-12-30-32(22-31(37)34(30)36-18-20-39-21-19-36)40-23-26-14-16-28(17-15-26)27-10-6-5-7-11-27/h3-7,10-11,14-17,29-30,32,34H,8-9,12-13,18-25H2,1-2H3/b4-3-/t29?,30-,32-,34+/m0/s1.

What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate?

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate has a molecular weight of 591.75 g/mol, XLogP of 5.34, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl (Z)-7-[(1R,2R,5S)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate is sourced from PubChem (CID 70486848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).