5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one

C31H26O10 — CID 45360287

About 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one

5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one (PubChem CID 45360287) has the molecular formula C31H26O10 and a molecular weight of 558.54 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one
• PubChem CID: 45360287
• Molecular Formula: C31H26O10
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.15
• IUPAC Name: 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one
• SMILES: COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1
• InChI: InChI=1S/C31H26O10/c1-39-18-8-4-15(5-9-18)31-27(29(38)25-20(34)10-17(33)11-24(25)41-31)26-21(35)13-23-19(28(26)37)12-22(36)30(40-23)14-2-6-16(32)7-3-14/h2-11,13,22,27,30-37H,12H2,1H3
• InChIKey: BKPFUQLDJWNCIK-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one?

The IUPAC name of 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one (CID 45360287) is 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one.

What is the SMILES notation for 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one?

The canonical SMILES for 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one is COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1.

What is the InChIKey of 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one?

The InChIKey is BKPFUQLDJWNCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26O10/c1-39-18-8-4-15(5-9-18)31-27(29(38)25-20(34)10-17(33)11-24(25)41-31)26-21(35)13-23-19(28(26)37)12-22(36)30(40-23)14-2-6-16(32)7-3-14/h2-11,13,22,27,30-37H,12H2,1H3.

What are the key properties of 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one?

5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one has a molecular weight of 558.54 g/mol, XLogP of 4.36, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-(4-methoxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 45360287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).