4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol

C26H32O5 — CID 154496901

About 4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol

4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol (PubChem CID 154496901) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol
• PubChem CID: 154496901
• Molecular Formula: C26H32O5
• Molecular Weight: 424.54 g/mol
• Exact Mass: 424.22
• IUPAC Name: 4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol
• SMILES: COc1cc2c(c(O)c1CC=C(C)C)C[C@H](c1ccc(O)c(/C=C/C(C)C)c1O)CO2
• InChI: InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)28)17-12-21-24(31-14-17)13-23(30-5)20(26(21)29)9-7-16(3)4/h6-8,10-11,13,15,17,27-29H,9,12,14H2,1-5H3/b8-6+/t17-/m0/s1
• InChIKey: HWJXKLRHGKKFBY-JKNJVXJCSA-N
• XLogP: 5.71
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.54
LogP ≤ 5	5.71
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 4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol?

The IUPAC name of 4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol (CID 154496901) is 4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol.

What is the SMILES notation for 4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol?

The canonical SMILES for 4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol is COc1cc2c(c(O)c1CC=C(C)C)C[C@H](c1ccc(O)c(/C=C/C(C)C)c1O)CO2.

What is the InChIKey of 4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol?

The InChIKey is HWJXKLRHGKKFBY-JKNJVXJCSA-N. The full InChI is InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)28)17-12-21-24(31-14-17)13-23(30-5)20(26(21)29)9-7-16(3)4/h6-8,10-11,13,15,17,27-29H,9,12,14H2,1-5H3/b8-6+/t17-/m0/s1.

What are the key properties of 4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol?

4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol has a molecular weight of 424.54 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-[(E)-3-methylbut-1-enyl]benzene-1,3-diol is sourced from PubChem (CID 154496901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).