2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one

C25H28O8 — CID 74326241

About 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one (PubChem CID 74326241) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one
• PubChem CID: 74326241
• Molecular Formula: C25H28O8
• Molecular Weight: 456.49 g/mol
• Exact Mass: 456.18
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one
• SMILES: C=C(C)C(O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C(O)C(c1ccc(O)c(O)c1)O2
• InChI: InChI=1S/C25H28O8/c1-12(2)16(26)8-5-13(3)4-7-15-18(28)11-20-21(22(15)30)23(31)24(32)25(33-20)14-6-9-17(27)19(29)10-14/h4,6,9-11,16,24-30,32H,1,5,7-8H2,2-3H3
• InChIKey: NTMQNHBCKRVTCV-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 147.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.49
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one (CID 74326241) is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one is C=C(C)C(O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C(O)C(c1ccc(O)c(O)c1)O2.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one?

The InChIKey is NTMQNHBCKRVTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O8/c1-12(2)16(26)8-5-13(3)4-7-15-18(28)11-20-21(22(15)30)23(31)24(32)25(33-20)14-6-9-17(27)19(29)10-14/h4,6,9-11,16,24-30,32H,1,5,7-8H2,2-3H3.

What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one?

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one has a molecular weight of 456.49 g/mol, XLogP of 3.39, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 74326241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).