[3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate

C29H30O13 — CID 155262584

About [3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 155262584) has the molecular formula C29H30O13 and a molecular weight of 586.55 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 155262584
• Molecular Formula: C29H30O13
• Molecular Weight: 586.55 g/mol
• Exact Mass: 586.17
• IUPAC Name: [3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(Oc2cc(C)c3c(c2)C(=O)/C(=C/c2ccc(C)o2)O3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C29H30O13/c1-13-9-20(10-21-24(34)22(41-25(13)21)11-19-8-7-14(2)36-19)40-29-28(39-18(6)33)27(38-17(5)32)26(37-16(4)31)23(42-29)12-35-15(3)30/h7-11,23,26-29H,12H2,1-6H3/b22-11-
• InChIKey: QLQKRRJBEWVIND-JJFYIABZSA-N
• XLogP: 2.97
• TPSA: 163.10 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate (CID 155262584) is [3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2cc(C)c3c(c2)C(=O)/C(=C/c2ccc(C)o2)O3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is QLQKRRJBEWVIND-JJFYIABZSA-N. The full InChI is InChI=1S/C29H30O13/c1-13-9-20(10-21-24(34)22(41-25(13)21)11-19-8-7-14(2)36-19)40-29-28(39-18(6)33)27(38-17(5)32)26(37-16(4)31)23(42-29)12-35-15(3)30/h7-11,23,26-29H,12H2,1-6H3/b22-11-.

What are the key properties of [3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 586.55 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[[(2Z)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-5-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155262584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).