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

C30H20O9 — CID 97045753

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

4-[5-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoic acid (PubChem CID 97045753) has the molecular formula C30H20O9 and a molecular weight of 524.48 g/mol. Its IUPAC name is 4-[5-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoic acid
• PubChem CID: 97045753
• Molecular Formula: C30H20O9
• Molecular Weight: 524.48 g/mol
• Exact Mass: 524.11
• IUPAC Name: 4-[5-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoic acid
• SMILES: COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1
• InChI: InChI=1S/C30H20O9/c1-36-18-8-6-15(7-9-18)20-14-37-29-26-19(12-25(32)39-24(26)13-21(31)27(29)28(20)33)23-11-10-22(38-23)16-2-4-17(5-3-16)30(34)35/h2-11,13-14,19,31H,12H2,1H3,(H,34,35)/t19-/m0/s1
• InChIKey: KAEZEKAYJSEXJU-IBGZPJMESA-N
• XLogP: 5.57
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.48
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoic acid (CID 97045753) is 4-[5-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoic acid is COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1.

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

The InChIKey is KAEZEKAYJSEXJU-IBGZPJMESA-N. The full InChI is InChI=1S/C30H20O9/c1-36-18-8-6-15(7-9-18)20-14-37-29-26-19(12-25(32)39-24(26)13-21(31)27(29)28(20)33)23-11-10-22(38-23)16-2-4-17(5-3-16)30(34)35/h2-11,13-14,19,31H,12H2,1H3,(H,34,35)/t19-/m0/s1.

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

4-[5-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoic acid has a molecular weight of 524.48 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(10R)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 97045753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).