[5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate

C25H24O11 — CID 53357909

About [5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate

[5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate (PubChem CID 53357909) has the molecular formula C25H24O11 and a molecular weight of 500.46 g/mol. Its IUPAC name is [5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate.

Molecular Properties

• Compound Name: [5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
• PubChem CID: 53357909
• Molecular Formula: C25H24O11
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.13
• IUPAC Name: [5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
• SMILES: COc1cc(OC)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(OC(=O)c1cc(O)c(OC)c(O)c1)C2
• InChI: InChI=1S/C25H24O11/c1-32-13-8-19(33-2)14-10-21(36-25(31)12-6-17(28)24(34-3)18(29)7-12)23(35-20(14)9-13)11-4-15(26)22(30)16(27)5-11/h4-9,21,23,26-30H,10H2,1-3H3
• InChIKey: UBCOQIHTBYTRFD-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 164.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate?

The IUPAC name of [5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate (CID 53357909) is [5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate.

What is the SMILES notation for [5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate?

The canonical SMILES for [5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate is COc1cc(OC)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(OC(=O)c1cc(O)c(OC)c(O)c1)C2.

What is the InChIKey of [5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate?

The InChIKey is UBCOQIHTBYTRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O11/c1-32-13-8-19(33-2)14-10-21(36-25(31)12-6-17(28)24(34-3)18(29)7-12)23(35-20(14)9-13)11-4-15(26)22(30)16(27)5-11/h4-9,21,23,26-30H,10H2,1-3H3.

What are the key properties of [5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate?

[5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate has a molecular weight of 500.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-dimethoxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate is sourced from PubChem (CID 53357909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).