methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate

C26H42O5 — CID 162934379

About methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate

methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate (PubChem CID 162934379) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate
• PubChem CID: 162934379
• Molecular Formula: C26H42O5
• Molecular Weight: 434.62 g/mol
• Exact Mass: 434.30
• IUPAC Name: methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate
• SMILES: CCO[C@@H](CC(=O)OC)[C@]1(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC(=O)C[C@@H]1O
• InChI: InChI=1S/C26H42O5/c1-7-31-24(17-25(29)30-6)26(18-22(27)16-23(26)28)15-14-21(5)13-9-12-20(4)11-8-10-19(2)3/h10,12,14,23-24,28H,7-9,11,13,15-18H2,1-6H3/b20-12+,21-14+/t23-,24-,26+/m0/s1
• InChIKey: ITVCHIDREWUTCJ-YRSQHMQWSA-N
• XLogP: 5.47
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.62
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate?

The IUPAC name of methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate (CID 162934379) is methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate.

What is the SMILES notation for methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate?

The canonical SMILES for methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate is CCO[C@@H](CC(=O)OC)[C@]1(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC(=O)C[C@@H]1O.

What is the InChIKey of methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate?

The InChIKey is ITVCHIDREWUTCJ-YRSQHMQWSA-N. The full InChI is InChI=1S/C26H42O5/c1-7-31-24(17-25(29)30-6)26(18-22(27)16-23(26)28)15-14-21(5)13-9-12-20(4)11-8-10-19(2)3/h10,12,14,23-24,28H,7-9,11,13,15-18H2,1-6H3/b20-12+,21-14+/t23-,24-,26+/m0/s1.

What are the key properties of methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate?

methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate has a molecular weight of 434.62 g/mol, XLogP of 5.47, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-ethoxy-3-[(1R,2S)-2-hydroxy-4-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopentyl]propanoate is sourced from PubChem (CID 162934379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).