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

C65H52O26 — CID 158804522

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

3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one;3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one;3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one (PubChem CID 158804522) has the molecular formula C65H52O26 and a molecular weight of 1249.10 g/mol. Its IUPAC name is 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one;3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one;3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one;3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one;3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• PubChem CID: 158804522
• Molecular Formula: C65H52O26
• Molecular Weight: 1249.10 g/mol
• Exact Mass: 1248.27
• IUPAC Name: 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one;3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one;3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES: COc1cc(C2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3OC2CO)ccc1O.COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C25H22O10.C25H20O10.C15H10O6/c2*1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25;16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h2-9,20,23-29,31H,10H2,1H3;2-9,20,24,26-29,31H,10H2,1H3;1-6,16-18,20H
• InChIKey: ITXFFTRFYUUKIS-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 425.32 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1249.10
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

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

The IUPAC name of 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one;3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one;3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one (CID 158804522) is 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one;3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one;3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one.

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

The canonical SMILES for 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one;3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one;3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one is COc1cc(C2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3OC2CO)ccc1O.COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12.

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

The InChIKey is ITXFFTRFYUUKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O10.C25H20O10.C15H10O6/c2*1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25;16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h2-9,20,23-29,31H,10H2,1H3;2-9,20,24,26-29,31H,10H2,1H3;1-6,16-18,20H.

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

3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one;3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one;3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one has a molecular weight of 1249.10 g/mol, XLogP of 7.81, 9 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one;3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one;3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one is sourced from PubChem (CID 158804522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).