2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one

C26H42O5 — CID 166636417

About 2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one

2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one (PubChem CID 166636417) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is 2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one.

Molecular Properties

• Compound Name: 2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one
• PubChem CID: 166636417
• Molecular Formula: C26H42O5
• Molecular Weight: 434.62 g/mol
• Exact Mass: 434.30
• IUPAC Name: 2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one
• SMILES: CCCC/C=C/CCCCCCCCCC1(O)CC(=O)C2=C(O)C(C)C(O)C(C)=C2O1
• InChI: InChI=1S/C26H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)18-21(27)22-24(29)19(2)23(28)20(3)25(22)31-26/h7-8,19,23,28-30H,4-6,9-18H2,1-3H3/b8-7+
• InChIKey: VVZNRJGOKBDRJJ-BQYQJAHWSA-N
• XLogP: 6.02
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• 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	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one?

The IUPAC name of 2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one (CID 166636417) is 2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one.

What is the SMILES notation for 2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one?

The canonical SMILES for 2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one is CCCC/C=C/CCCCCCCCCC1(O)CC(=O)C2=C(O)C(C)C(O)C(C)=C2O1.

What is the InChIKey of 2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one?

The InChIKey is VVZNRJGOKBDRJJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H42O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)18-21(27)22-24(29)19(2)23(28)20(3)25(22)31-26/h7-8,19,23,28-30H,4-6,9-18H2,1-3H3/b8-7+.

What are the key properties of 2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one?

2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one has a molecular weight of 434.62 g/mol, XLogP of 6.02, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5,7-trihydroxy-6,8-dimethyl-2-[(E)-pentadec-10-enyl]-6,7-dihydro-3H-chromen-4-one is sourced from PubChem (CID 166636417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).