methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate

C26H36O4 — CID 91163041

About methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate

methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 91163041) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate
• PubChem CID: 91163041
• Molecular Formula: C26H36O4
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.26
• IUPAC Name: methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate
• SMILES: COC(=O)CCCC=CC[C@H]1C(=O)CC[C@@H]1c1ccc([C@H](O)C2CCCCC2)cc1
• InChI: InChI=1S/C26H36O4/c1-30-25(28)12-8-3-2-7-11-23-22(17-18-24(23)27)19-13-15-21(16-14-19)26(29)20-9-5-4-6-10-20/h2,7,13-16,20,22-23,26,29H,3-6,8-12,17-18H2,1H3/t22-,23-,26-/m1/s1
• InChIKey: JBOFLWFXLZLMCS-JQYIIUTOSA-N
• XLogP: 5.65
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate?

The IUPAC name of methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate (CID 91163041) is methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate?

The canonical SMILES for methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate is COC(=O)CCCC=CC[C@H]1C(=O)CC[C@@H]1c1ccc([C@H](O)C2CCCCC2)cc1.

What is the InChIKey of methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate?

The InChIKey is JBOFLWFXLZLMCS-JQYIIUTOSA-N. The full InChI is InChI=1S/C26H36O4/c1-30-25(28)12-8-3-2-7-11-23-22(17-18-24(23)27)19-13-15-21(16-14-19)26(29)20-9-5-4-6-10-20/h2,7,13-16,20,22-23,26,29H,3-6,8-12,17-18H2,1H3/t22-,23-,26-/m1/s1.

What are the key properties of methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate?

methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 412.57 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 91163041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).