methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate

C26H38O4 — CID 53364436

About methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate

methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 53364436) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate
• PubChem CID: 53364436
• Molecular Formula: C26H38O4
• Molecular Weight: 414.59 g/mol
• Exact Mass: 414.28
• IUPAC Name: methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate
• SMILES: COC(=O)[C@@]1(CC=C(C)C)C[C@@H](C/C=C(\C)CCC=C(C)C)C(C)=C(C(C)=O)C1=O
• InChI: InChI=1S/C26H38O4/c1-17(2)10-9-11-19(5)12-13-22-16-26(25(29)30-8,15-14-18(3)4)24(28)23(20(22)6)21(7)27/h10,12,14,22H,9,11,13,15-16H2,1-8H3/b19-12+/t22-,26+/m1/s1
• InChIKey: POTZEPBMEFJREZ-LHFOCNNESA-N
• XLogP: 6.08
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.59
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate?

The IUPAC name of methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate (CID 53364436) is methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate.

What is the SMILES notation for methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate?

The canonical SMILES for methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)[C@@]1(CC=C(C)C)C[C@@H](C/C=C(\C)CCC=C(C)C)C(C)=C(C(C)=O)C1=O.

What is the InChIKey of methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate?

The InChIKey is POTZEPBMEFJREZ-LHFOCNNESA-N. The full InChI is InChI=1S/C26H38O4/c1-17(2)10-9-11-19(5)12-13-22-16-26(25(29)30-8,15-14-18(3)4)24(28)23(20(22)6)21(7)27/h10,12,14,22H,9,11,13,15-16H2,1-8H3/b19-12+/t22-,26+/m1/s1.

What are the key properties of methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate?

methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 414.59 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,5R)-3-acetyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-1-(3-methylbut-2-enyl)-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 53364436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).