4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol

C30H40O5 — CID 44569311

About 4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol

4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol (PubChem CID 44569311) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is 4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol
• PubChem CID: 44569311
• Molecular Formula: C30H40O5
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.29
• IUPAC Name: 4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol
• SMILES: C=CC(C)(C)c1cc(CCCc2cc(O)c3c(c2CC=C(C)C)CC(C(C)(C)O)O3)c(O)cc1O
• InChI: InChI=1S/C30H40O5/c1-8-29(4,5)23-14-20(24(31)17-25(23)32)11-9-10-19-15-26(33)28-22(21(19)13-12-18(2)3)16-27(35-28)30(6,7)34/h8,12,14-15,17,27,31-34H,1,9-11,13,16H2,2-7H3
• InChIKey: PGDXKQIJKHBXCK-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 90.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
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 4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol?

The IUPAC name of 4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol (CID 44569311) is 4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol.

What is the SMILES notation for 4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol?

The canonical SMILES for 4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol is C=CC(C)(C)c1cc(CCCc2cc(O)c3c(c2CC=C(C)C)CC(C(C)(C)O)O3)c(O)cc1O.

What is the InChIKey of 4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol?

The InChIKey is PGDXKQIJKHBXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O5/c1-8-29(4,5)23-14-20(24(31)17-25(23)32)11-9-10-19-15-26(33)28-22(21(19)13-12-18(2)3)16-27(35-28)30(6,7)34/h8,12,14-15,17,27,31-34H,1,9-11,13,16H2,2-7H3.

What are the key properties of 4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol?

4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol has a molecular weight of 480.65 g/mol, XLogP of 6.03, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-hydroxy-2-(2-hydroxypropan-2-yl)-4-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]propyl]-6-(2-methylbut-3-en-2-yl)benzene-1,3-diol is sourced from PubChem (CID 44569311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).