methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate

C29H24O9 — CID 125122894

About methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate

methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate (PubChem CID 125122894) has the molecular formula C29H24O9 and a molecular weight of 516.50 g/mol. Its IUPAC name is methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate
• PubChem CID: 125122894
• Molecular Formula: C29H24O9
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.14
• IUPAC Name: methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C4=O)cc1
• InChI: InChI=1S/C29H24O9/c1-33-22-12-15(13-23(34-2)28(22)35-3)11-21-26(31)18-9-10-20-25(27(18)38-21)19(14-24(30)37-20)16-5-7-17(8-6-16)29(32)36-4/h5-13,19H,14H2,1-4H3/b21-11-/t19-/m1/s1
• InChIKey: RFFAOODWTPGTGY-WVGJEZMVSA-N
• XLogP: 4.56
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate?

The IUPAC name of methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate (CID 125122894) is methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate.

What is the SMILES notation for methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate?

The canonical SMILES for methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate is COC(=O)c1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C4=O)cc1.

What is the InChIKey of methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate?

The InChIKey is RFFAOODWTPGTGY-WVGJEZMVSA-N. The full InChI is InChI=1S/C29H24O9/c1-33-22-12-15(13-23(34-2)28(22)35-3)11-21-26(31)18-9-10-20-25(27(18)38-21)19(14-24(30)37-20)16-5-7-17(8-6-16)29(32)36-4/h5-13,19H,14H2,1-4H3/b21-11-/t19-/m1/s1.

What are the key properties of methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate?

methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate has a molecular weight of 516.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate is sourced from PubChem (CID 125122894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).