3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one

C25H22O11 — CID 146270559

About 3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one

3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one (PubChem CID 146270559) has the molecular formula C25H22O11 and a molecular weight of 498.44 g/mol. Its IUPAC name is 3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one
• PubChem CID: 146270559
• Molecular Formula: C25H22O11
• Molecular Weight: 498.44 g/mol
• Exact Mass: 498.12
• IUPAC Name: 3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one
• SMILES: COc1cc(C2Oc3cc(C4Oc5cc(O)c(O)cc5C(=O)C4O)cc(O)c3OC2CO)ccc1O
• InChI: InChI=1S/C25H22O11/c1-33-18-5-10(2-3-13(18)27)23-20(9-26)36-25-16(30)4-11(6-19(25)35-23)24-22(32)21(31)12-7-14(28)15(29)8-17(12)34-24/h2-8,20,22-24,26-30,32H,9H2,1H3
• InChIKey: IKYSXATYNHUVAX-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	6
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 3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one?

The IUPAC name of 3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one (CID 146270559) is 3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one.

What is the SMILES notation for 3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one?

The canonical SMILES for 3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one is COc1cc(C2Oc3cc(C4Oc5cc(O)c(O)cc5C(=O)C4O)cc(O)c3OC2CO)ccc1O.

What is the InChIKey of 3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one?

The InChIKey is IKYSXATYNHUVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O11/c1-33-18-5-10(2-3-13(18)27)23-20(9-26)36-25-16(30)4-11(6-19(25)35-23)24-22(32)21(31)12-7-14(28)15(29)8-17(12)34-24/h2-8,20,22-24,26-30,32H,9H2,1H3.

What are the key properties of 3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one?

3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one has a molecular weight of 498.44 g/mol, XLogP of 2.07, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6,7-trihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 146270559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).