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

C27H20O12 — CID 91637040

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

2-[4-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid (PubChem CID 91637040) has the molecular formula C27H20O12 and a molecular weight of 536.45 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 91637040
• Molecular Formula: C27H20O12
• Molecular Weight: 536.45 g/mol
• Exact Mass: 536.10
• IUPAC Name: 2-[4-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid
• SMILES: COc1cc(C2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OCC(=O)O
• InChI: InChI=1S/C27H20O12/c1-36-18-7-11(3-5-17(18)37-10-20(31)32)13-8-21(33)38-19-9-16(30)23-24(34)25(35)26(39-27(23)22(13)19)12-2-4-14(28)15(29)6-12/h2-7,9,13,28-30,35H,8,10H2,1H3,(H,31,32)
• InChIKey: ZSPWPLPJOYCJTP-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 193.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.45
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid (CID 91637040) is 2-[4-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid is COc1cc(C2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OCC(=O)O.

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

The InChIKey is ZSPWPLPJOYCJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O12/c1-36-18-7-11(3-5-17(18)37-10-20(31)32)13-8-21(33)38-19-9-16(30)23-24(34)25(35)26(39-27(23)22(13)19)12-2-4-14(28)15(29)6-12/h2-7,9,13,28-30,35H,8,10H2,1H3,(H,31,32).

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

2-[4-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid has a molecular weight of 536.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 91637040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).