methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate

C27H20O9 — CID 97425235

About methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate

methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate (PubChem CID 97425235) has the molecular formula C27H20O9 and a molecular weight of 488.45 g/mol. Its IUPAC name is methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate
• PubChem CID: 97425235
• Molecular Formula: C27H20O9
• Molecular Weight: 488.45 g/mol
• Exact Mass: 488.11
• IUPAC Name: methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate
• SMILES: COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c21
• InChI: InChI=1S/C27H20O9/c1-33-21(30)13-34-18-10-6-5-9-15(18)16-11-20(29)36-27-22(16)26-23(24(31)25(27)32)17(28)12-19(35-26)14-7-3-2-4-8-14/h2-10,12,16,31-32H,11,13H2,1H3/t16-/m1/s1
• InChIKey: CLAFEYSEICVBNZ-MRXNPFEDSA-N
• XLogP: 3.86
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate (CID 97425235) is methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate is COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c21.

What is the InChIKey of methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate?

The InChIKey is CLAFEYSEICVBNZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H20O9/c1-33-21(30)13-34-18-10-6-5-9-15(18)16-11-20(29)36-27-22(16)26-23(24(31)25(27)32)17(28)12-19(35-26)14-7-3-2-4-8-14/h2-10,12,16,31-32H,11,13H2,1H3/t16-/m1/s1.

What are the key properties of methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate?

methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate has a molecular weight of 488.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(10R)-5,6-dihydroxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate is sourced from PubChem (CID 97425235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).