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

C29H24O10 — CID 125427674

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

methyl 2-[4-[(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate (PubChem CID 125427674) has the molecular formula C29H24O10 and a molecular weight of 532.50 g/mol. Its IUPAC name is methyl 2-[4-[(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate
• PubChem CID: 125427674
• Molecular Formula: C29H24O10
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.14
• IUPAC Name: methyl 2-[4-[(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)cc1
• InChI: InChI=1S/C29H24O10/c1-34-21-9-6-16(10-22(21)35-2)19-13-38-29-26-18(15-4-7-17(8-5-15)37-14-25(32)36-3)11-24(31)39-23(26)12-20(30)27(29)28(19)33/h4-10,12-13,18,30H,11,14H2,1-3H3/t18-/m1/s1
• InChIKey: BAQQSNSKOMSJFB-GOSISDBHSA-N
• XLogP: 4.18
• TPSA: 130.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate?

The IUPAC name of methyl 2-[4-[(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate (CID 125427674) is methyl 2-[4-[(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[4-[(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate is COC(=O)COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)cc1.

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

The InChIKey is BAQQSNSKOMSJFB-GOSISDBHSA-N. The full InChI is InChI=1S/C29H24O10/c1-34-21-9-6-16(10-22(21)35-2)19-13-38-29-26-18(15-4-7-17(8-5-15)37-14-25(32)36-3)11-24(31)39-23(26)12-20(30)27(29)28(19)33/h4-10,12-13,18,30H,11,14H2,1-3H3/t18-/m1/s1.

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

methyl 2-[4-[(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate has a molecular weight of 532.50 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate is sourced from PubChem (CID 125427674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).