(6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

C25H40O4 — CID 118674660

About (6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

(6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 118674660) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
• PubChem CID: 118674660
• Molecular Formula: C25H40O4
• Molecular Weight: 404.59 g/mol
• Exact Mass: 404.29
• IUPAC Name: (6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
• SMILES: COC1=CC(=O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1(OC)OC
• InChI: InChI=1S/C25H40O4/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-22-21(5)25(28-7,29-8)24(27-6)17-23(22)26/h11,13,15,17,21-22H,9-10,12,14,16H2,1-8H3/b19-13+,20-15+/t21?,22-/m1/s1
• InChIKey: PQMFPMHZPWYCGZ-IBFXSWIMSA-N
• XLogP: 6.15
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?

The IUPAC name of (6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 118674660) is (6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

What is the SMILES notation for (6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?

The canonical SMILES for (6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is COC1=CC(=O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1(OC)OC.

What is the InChIKey of (6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?

The InChIKey is PQMFPMHZPWYCGZ-IBFXSWIMSA-N. The full InChI is InChI=1S/C25H40O4/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-22-21(5)25(28-7,29-8)24(27-6)17-23(22)26/h11,13,15,17,21-22H,9-10,12,14,16H2,1-8H3/b19-13+,20-15+/t21?,22-/m1/s1.

What are the key properties of (6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?

(6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 404.59 g/mol, XLogP of 6.15, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 118674660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).