3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one

C26H40O5 — CID 163167406

About 3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one

3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one (PubChem CID 163167406) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is 3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

• Compound Name: 3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one
• PubChem CID: 163167406
• Molecular Formula: C26H40O5
• Molecular Weight: 432.60 g/mol
• Exact Mass: 432.29
• IUPAC Name: 3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one
• SMILES: CC(=CCCC(C)=CCc1c(O)cc(C)oc1=O)CCC=C(C)CCC(O)C(C)(C)O
• InChI: InChI=1S/C26H40O5/c1-18(10-8-12-20(3)14-16-24(28)26(5,6)30)9-7-11-19(2)13-15-22-23(27)17-21(4)31-25(22)29/h9,12-13,17,24,27-28,30H,7-8,10-11,14-16H2,1-6H3
• InChIKey: TZQLBRHWARFZKE-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.60
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
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 3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one?

The IUPAC name of 3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one (CID 163167406) is 3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one.

What is the SMILES notation for 3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one?

The canonical SMILES for 3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one is CC(=CCCC(C)=CCc1c(O)cc(C)oc1=O)CCC=C(C)CCC(O)C(C)(C)O.

What is the InChIKey of 3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one?

The InChIKey is TZQLBRHWARFZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O5/c1-18(10-8-12-20(3)14-16-24(28)26(5,6)30)9-7-11-19(2)13-15-22-23(27)17-21(4)31-25(22)29/h9,12-13,17,24,27-28,30H,7-8,10-11,14-16H2,1-6H3.

What are the key properties of 3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one?

3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one has a molecular weight of 432.60 g/mol, XLogP of 5.51, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 163167406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).