6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

C25H28O11 — CID 74819319

About 6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 74819319) has the molecular formula C25H28O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is 6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

• Compound Name: 6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
• PubChem CID: 74819319
• Molecular Formula: C25H28O11
• Molecular Weight: 504.49 g/mol
• Exact Mass: 504.16
• IUPAC Name: 6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
• SMILES: COc1cc(C=C2Oc3cc(O)c(C)c(OC4OC(C)C(O)C(O)C4O)c3C2=O)cc(OC)c1OC
• InChI: InChI=1S/C25H28O11/c1-10-13(26)9-14-18(23(10)36-25-22(30)21(29)19(27)11(2)34-25)20(28)15(35-14)6-12-7-16(31-3)24(33-5)17(8-12)32-4/h6-9,11,19,21-22,25-27,29-30H,1-5H3
• InChIKey: JSFYFXORWHHVRW-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 153.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?

The IUPAC name of 6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (CID 74819319) is 6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.

What is the SMILES notation for 6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?

The canonical SMILES for 6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is COc1cc(C=C2Oc3cc(O)c(C)c(OC4OC(C)C(O)C(O)C4O)c3C2=O)cc(OC)c1OC.

What is the InChIKey of 6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?

The InChIKey is JSFYFXORWHHVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O11/c1-10-13(26)9-14-18(23(10)36-25-22(30)21(29)19(27)11(2)34-25)20(28)15(35-14)6-12-7-16(31-3)24(33-5)17(8-12)32-4/h6-9,11,19,21-22,25-27,29-30H,1-5H3.

What are the key properties of 6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?

6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 504.49 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 74819319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).