nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium

C19H22NO8ReRf- — CID 58587664

About nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium

nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium (PubChem CID 58587664) has the molecular formula C19H22NO8ReRf- and a molecular weight of 845.59 g/mol. Its IUPAC name is nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium.

Molecular Properties

• Compound Name: nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium
• PubChem CID: 58587664
• Molecular Formula: C19H22NO8ReRf-
• Molecular Weight: 845.59 g/mol
• Exact Mass: 846.21
• IUPAC Name: nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium
• SMILES: COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)O[CH-]ON=O)C(=O)OC2.[Re].[Rf]
• InChI: InChI=1S/C19H22NO8.Re.Rf/c1-11(6-8-15(21)27-10-28-20-23)5-7-13-17(24-3)12(2)14-9-26-19(22)16(14)18(13)25-4;;/h5,10H,6-9H2,1-4H3;;/q-1;;/b11-5+
• InChIKey: BBVRYXONMYUWGX-JYENVBOSSA-N
• XLogP: 3.31
• TPSA: 109.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	845.59
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium?

The IUPAC name of nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium (CID 58587664) is nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium.

What is the SMILES notation for nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium?

The canonical SMILES for nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium is COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)O[CH-]ON=O)C(=O)OC2.[Re].[Rf].

What is the InChIKey of nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium?

The InChIKey is BBVRYXONMYUWGX-JYENVBOSSA-N. The full InChI is InChI=1S/C19H22NO8.Re.Rf/c1-11(6-8-15(21)27-10-28-20-23)5-7-13-17(24-3)12(2)14-9-26-19(22)16(14)18(13)25-4;;/h5,10H,6-9H2,1-4H3;;/q-1;;/b11-5+;;.

What are the key properties of nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium?

nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium has a molecular weight of 845.59 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for nitrosooxymethyl (E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate;rhenium;rutherfordium is sourced from PubChem (CID 58587664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).