methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate

C29H24O9 — CID 126419069

About methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate

methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate (PubChem CID 126419069) has the molecular formula C29H24O9 and a molecular weight of 516.50 g/mol. Its IUPAC name is methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate
• PubChem CID: 126419069
• Molecular Formula: C29H24O9
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.14
• IUPAC Name: methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1OC
• InChI: InChI=1S/C29H24O9/c1-33-20-7-5-4-6-17(20)13-24-28(32)18-9-11-22-27(29(18)38-24)19(14-25(30)37-22)16-8-10-21(23(12-16)34-2)36-15-26(31)35-3/h4-13,19H,14-15H2,1-3H3/b24-13-/t19-/m0/s1
• InChIKey: WLYTZIGPHMADDE-HTAGGTJDSA-N
• XLogP: 4.31
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	4.31
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 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate (CID 126419069) is methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate is COC(=O)COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2ccccc2OC)C4=O)cc1OC.

What is the InChIKey of methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate?

The InChIKey is WLYTZIGPHMADDE-HTAGGTJDSA-N. The full InChI is InChI=1S/C29H24O9/c1-33-20-7-5-4-6-17(20)13-24-28(32)18-9-11-22-27(29(18)38-24)19(14-25(30)37-22)16-8-10-21(23(12-16)34-2)36-15-26(31)35-3/h4-13,19H,14-15H2,1-3H3/b24-13-/t19-/m0/s1.

What are the key properties of methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate?

methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate has a molecular weight of 516.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate is sourced from PubChem (CID 126419069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).