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

C26H18O11 — CID 97488284

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

2-[2-[(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetic acid (PubChem CID 97488284) has the molecular formula C26H18O11 and a molecular weight of 506.42 g/mol. Its IUPAC name is 2-[2-[(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetic acid
• PubChem CID: 97488284
• Molecular Formula: C26H18O11
• Molecular Weight: 506.42 g/mol
• Exact Mass: 506.08
• IUPAC Name: 2-[2-[(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21
• InChI: InChI=1S/C26H18O11/c27-14-6-5-11(7-15(14)28)25-24(34)23(33)22-16(29)9-18-21(26(22)37-25)13(8-20(32)36-18)12-3-1-2-4-17(12)35-10-19(30)31/h1-7,9,13,27-29,34H,8,10H2,(H,30,31)/t13-/m1/s1
• InChIKey: FWDOTPMBXZPVHK-CYBMUJFWSA-N
• XLogP: 3.19
• TPSA: 183.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.42
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[2-[(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetic acid (CID 97488284) is 2-[2-[(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetic acid is O=C(O)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21.

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

The InChIKey is FWDOTPMBXZPVHK-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H18O11/c27-14-6-5-11(7-15(14)28)25-24(34)23(33)22-16(29)9-18-21(26(22)37-25)13(8-20(32)36-18)12-3-1-2-4-17(12)35-10-19(30)31/h1-7,9,13,27-29,34H,8,10H2,(H,30,31)/t13-/m1/s1.

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

2-[2-[(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetic acid has a molecular weight of 506.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetic acid is sourced from PubChem (CID 97488284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).