2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid

C28H22O10 — CID 97046125

About 2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid

2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid (PubChem CID 97046125) has the molecular formula C28H22O10 and a molecular weight of 518.47 g/mol. Its IUPAC name is 2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 97046125
• Molecular Formula: C28H22O10
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.12
• IUPAC Name: 2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid
• SMILES: COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(OCC(=O)O)c(OC)c2)cc1
• InChI: InChI=1S/C28H22O10/c1-34-16-6-3-14(4-7-16)18-12-37-28-25-17(10-24(32)38-22(25)11-19(29)26(28)27(18)33)15-5-8-20(21(9-15)35-2)36-13-23(30)31/h3-9,11-12,17,29H,10,13H2,1-2H3,(H,30,31)/t17-/m1/s1
• InChIKey: NADACZVNVSKPAW-QGZVFWFLSA-N
• XLogP: 4.09
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid (CID 97046125) is 2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid is COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(OCC(=O)O)c(OC)c2)cc1.

What is the InChIKey of 2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid?

The InChIKey is NADACZVNVSKPAW-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H22O10/c1-34-16-6-3-14(4-7-16)18-12-37-28-25-17(10-24(32)38-22(25)11-19(29)26(28)27(18)33)15-5-8-20(21(9-15)35-2)36-13-23(30)31/h3-9,11-12,17,29H,10,13H2,1-2H3,(H,30,31)/t17-/m1/s1.

What are the key properties of 2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid?

2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid has a molecular weight of 518.47 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 97046125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).