2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol

C24H26O5 — CID 162917436

About 2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol

2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol (PubChem CID 162917436) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol.

Molecular Properties

• Compound Name: 2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol
• PubChem CID: 162917436
• Molecular Formula: C24H26O5
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.18
• IUPAC Name: 2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol
• SMILES: COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1CC1OC1CCC=C(C)C
• InChI: InChI=1S/C24H26O5/c1-14(2)5-4-6-20-24(28-20)13-19-18(10-17(26)12-22(19)27-3)23-9-15-7-8-16(25)11-21(15)29-23/h5,7-12,20,24-26H,4,6,13H2,1-3H3
• InChIKey: FUWSKQFUXJQBSO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 75.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol?

The IUPAC name of 2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol (CID 162917436) is 2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol.

What is the SMILES notation for 2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol?

The canonical SMILES for 2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol is COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1CC1OC1CCC=C(C)C.

What is the InChIKey of 2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol?

The InChIKey is FUWSKQFUXJQBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-14(2)5-4-6-20-24(28-20)13-19-18(10-17(26)12-22(19)27-3)23-9-15-7-8-16(25)11-21(15)29-23/h5,7-12,20,24-26H,4,6,13H2,1-3H3.

What are the key properties of 2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol?

2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol has a molecular weight of 394.47 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-hydroxy-3-methoxy-2-[[3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]phenyl]-1-benzofuran-6-ol is sourced from PubChem (CID 162917436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).