(E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide

C37H37NO6 — CID 24749075

About (E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide

(E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide (PubChem CID 24749075) has the molecular formula C37H37NO6 and a molecular weight of 591.70 g/mol. Its IUPAC name is (E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide.

Molecular Properties

• Compound Name: (E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide
• PubChem CID: 24749075
• Molecular Formula: C37H37NO6
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.26
• IUPAC Name: (E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide
• SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCCC(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC2
• InChI: InChI=1S/C37H37NO6/c1-25(22-23-30-34(40)33-31(24-43-36(33)41)26(2)35(30)42-3)14-13-21-32(39)38-44-37(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-12,15-20,22,40H,13-14,21,23-24H2,1-3H3,(H,38,39)/b25-22+
• InChIKey: VLFPWXOZNZKNHB-YYDJUVGSSA-N
• XLogP: 7.08
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide?

The IUPAC name of (E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide (CID 24749075) is (E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide.

What is the SMILES notation for (E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide?

The canonical SMILES for (E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide is COc1c(C)c2c(c(O)c1C/C=C(\C)CCCC(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC2.

What is the InChIKey of (E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide?

The InChIKey is VLFPWXOZNZKNHB-YYDJUVGSSA-N. The full InChI is InChI=1S/C37H37NO6/c1-25(22-23-30-34(40)33-31(24-43-36(33)41)26(2)35(30)42-3)14-13-21-32(39)38-44-37(27-15-7-4-8-16-27,28-17-9-5-10-18-28)29-19-11-6-12-20-29/h4-12,15-20,22,40H,13-14,21,23-24H2,1-3H3,(H,38,39)/b25-22+.

What are the key properties of (E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide?

(E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide has a molecular weight of 591.70 g/mol, XLogP of 7.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-5-methyl-N-trityloxyhept-5-enamide is sourced from PubChem (CID 24749075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).