2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(7-hydroxy-3,7-dimethyloct-2-enyl)-2,3-dihydrochromen-4-one

C25H30O8 — CID 74326242

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

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(7-hydroxy-3,7-dimethyloct-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 74326242) has the molecular formula C25H30O8 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(7-hydroxy-3,7-dimethyloct-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(7-hydroxy-3,7-dimethyloct-2-enyl)-2,3-dihydrochromen-4-one
• PubChem CID: 74326242
• Molecular Formula: C25H30O8
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.19
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(7-hydroxy-3,7-dimethyloct-2-enyl)-2,3-dihydrochromen-4-one
• SMILES: CC(=CCc1c(O)cc2c(c1O)C(=O)C(O)C(c1ccc(O)c(O)c1)O2)CCCC(C)(C)O
• InChI: InChI=1S/C25H30O8/c1-13(5-4-10-25(2,3)32)6-8-15-17(27)12-19-20(21(15)29)22(30)23(31)24(33-19)14-7-9-16(26)18(28)11-14/h6-7,9,11-12,23-24,26-29,31-32H,4-5,8,10H2,1-3H3
• InChIKey: OHYMZQLTIUUBFN-UHFFFAOYSA-N
• XLogP: 3.62
• 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	458.51
LogP ≤ 5	3.62
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-(7-hydroxy-3,7-dimethyloct-2-enyl)-2,3-dihydrochromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(7-hydroxy-3,7-dimethyloct-2-enyl)-2,3-dihydrochromen-4-one (CID 74326242) is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(7-hydroxy-3,7-dimethyloct-2-enyl)-2,3-dihydrochromen-4-one.

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

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

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

The InChIKey is OHYMZQLTIUUBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O8/c1-13(5-4-10-25(2,3)32)6-8-15-17(27)12-19-20(21(15)29)22(30)23(31)24(33-19)14-7-9-16(26)18(28)11-14/h6-7,9,11-12,23-24,26-29,31-32H,4-5,8,10H2,1-3H3.

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

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(7-hydroxy-3,7-dimethyloct-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 458.51 g/mol, XLogP of 3.62, 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-(7-hydroxy-3,7-dimethyloct-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 74326242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).