[2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate

C29H24O9 — CID 99984054

About [2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate

[2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate (PubChem CID 99984054) has the molecular formula C29H24O9 and a molecular weight of 516.50 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate
• PubChem CID: 99984054
• Molecular Formula: C29H24O9
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.14
• IUPAC Name: [2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate
• SMILES: COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(OC)c(OC(C)=O)c(OC)c3)CC(=O)O4)C2=O)cc1
• InChI: InChI=1S/C29H24O9/c1-15(30)36-29-23(34-3)12-17(13-24(29)35-4)20-14-25(31)37-21-10-9-19-27(32)22(38-28(19)26(20)21)11-16-5-7-18(33-2)8-6-16/h5-13,20H,14H2,1-4H3/b22-11+/t20-/m0/s1
• InChIKey: UHHBEMKPDQTKSF-OKFCBPFISA-N
• XLogP: 4.69
• 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	4.69
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 [2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate?

The IUPAC name of [2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate (CID 99984054) is [2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate.

What is the SMILES notation for [2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate?

The canonical SMILES for [2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate is COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(OC)c(OC(C)=O)c(OC)c3)CC(=O)O4)C2=O)cc1.

What is the InChIKey of [2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate?

The InChIKey is UHHBEMKPDQTKSF-OKFCBPFISA-N. The full InChI is InChI=1S/C29H24O9/c1-15(30)36-29-23(34-3)12-17(13-24(29)35-4)20-14-25(31)37-21-10-9-19-27(32)22(38-28(19)26(20)21)11-16-5-7-18(33-2)8-6-16/h5-13,20H,14H2,1-4H3/b22-11+/t20-/m0/s1.

What are the key properties of [2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate?

[2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate has a molecular weight of 516.50 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate is sourced from PubChem (CID 99984054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).