5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one

C28H34O5 — CID 155725234

About 5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one

5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one (PubChem CID 155725234) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is 5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one
• PubChem CID: 155725234
• Molecular Formula: C28H34O5
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.24
• IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one
• SMILES: CC(C)=CCc1c(O)c2c(c(CC=C(C)C)c1OC(C)C)OC(c1ccc(O)cc1)CC2=O
• InChI: InChI=1S/C28H34O5/c1-16(2)7-13-21-26(31)25-23(30)15-24(19-9-11-20(29)12-10-19)33-28(25)22(14-8-17(3)4)27(21)32-18(5)6/h7-12,18,24,29,31H,13-15H2,1-6H3
• InChIKey: URKLLZZJGUMOIR-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
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 5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one?

The IUPAC name of 5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one (CID 155725234) is 5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one.

What is the SMILES notation for 5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one?

The canonical SMILES for 5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one is CC(C)=CCc1c(O)c2c(c(CC=C(C)C)c1OC(C)C)OC(c1ccc(O)cc1)CC2=O.

What is the InChIKey of 5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one?

The InChIKey is URKLLZZJGUMOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5/c1-16(2)7-13-21-26(31)25-23(30)15-24(19-9-11-20(29)12-10-19)33-28(25)22(14-8-17(3)4)27(21)32-18(5)6/h7-12,18,24,29,31H,13-15H2,1-6H3.

What are the key properties of 5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one?

5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one has a molecular weight of 450.58 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 155725234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).