cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate

C27H46O6 — CID 70628219

About cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate

cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate (PubChem CID 70628219) has the molecular formula C27H46O6 and a molecular weight of 466.66 g/mol. Its IUPAC name is cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
• PubChem CID: 70628219
• Molecular Formula: C27H46O6
• Molecular Weight: 466.66 g/mol
• Exact Mass: 466.33
• IUPAC Name: cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate
• SMILES: CCCCCC(O)C=C[C@H]1CCC(=O)[C@]1(CCC(CC)CCCC(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C27H46O6/c1-5-9-10-13-23(28)17-15-22-16-18-24(29)27(22,26(31)33-8-4)20-19-21(6-2)12-11-14-25(30)32-7-3/h15,17,21-23,28H,5-14,16,18-20H2,1-4H3/t21?,22-,23?,27+/m0/s1
• InChIKey: MMVSQHOCRBTPEK-BGCDZSTMSA-N
• XLogP: 5.55
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.66
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate?

The IUPAC name of cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate (CID 70628219) is cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate.

What is the SMILES notation for cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate?

The canonical SMILES for cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate is CCCCCC(O)C=C[C@H]1CCC(=O)[C@]1(CCC(CC)CCCC(=O)OCC)C(=O)OCC.

What is the InChIKey of cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate?

The InChIKey is MMVSQHOCRBTPEK-BGCDZSTMSA-N. The full InChI is InChI=1S/C27H46O6/c1-5-9-10-13-23(28)17-15-22-16-18-24(29)27(22,26(31)33-8-4)20-19-21(6-2)12-11-14-25(30)32-7-3/h15,17,21-23,28H,5-14,16,18-20H2,1-4H3/t21?,22-,23?,27+/m0/s1.

What are the key properties of cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate?

cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate has a molecular weight of 466.66 g/mol, XLogP of 5.55, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-ethyl (1R,2R)-1-(7-ethoxy-3-ethyl-7-oxoheptyl)-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 70628219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).