7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one

C25H28O5 — CID 74336650

About 7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one

7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one (PubChem CID 74336650) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
• PubChem CID: 74336650
• Molecular Formula: C25H28O5
• Molecular Weight: 408.49 g/mol
• Exact Mass: 408.19
• IUPAC Name: 7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
• SMILES: C=C(C)C(O)Cc1cc(C2CC(=O)c3ccc(O)cc3O2)cc(CC=C(C)C)c1O
• InChI: InChI=1S/C25H28O5/c1-14(2)5-6-16-9-17(10-18(25(16)29)11-21(27)15(3)4)23-13-22(28)20-8-7-19(26)12-24(20)30-23/h5,7-10,12,21,23,26-27,29H,3,6,11,13H2,1-2,4H3
• InChIKey: MHPCZKGFVBTHLK-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.49
LogP ≤ 5	4.79
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 7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one?

The IUPAC name of 7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one (CID 74336650) is 7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one.

What is the SMILES notation for 7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one?

The canonical SMILES for 7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one is C=C(C)C(O)Cc1cc(C2CC(=O)c3ccc(O)cc3O2)cc(CC=C(C)C)c1O.

What is the InChIKey of 7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one?

The InChIKey is MHPCZKGFVBTHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c1-14(2)5-6-16-9-17(10-18(25(16)29)11-21(27)15(3)4)23-13-22(28)20-8-7-19(26)12-24(20)30-23/h5,7-10,12,21,23,26-27,29H,3,6,11,13H2,1-2,4H3.

What are the key properties of 7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one?

7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 408.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 74336650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).