[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate

C37H37O7S+ — CID 152947158

About [2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate

[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate (PubChem CID 152947158) has the molecular formula C37H37O7S+ and a molecular weight of 625.76 g/mol. Its IUPAC name is [2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate.

Molecular Properties

• Compound Name: [2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate
• PubChem CID: 152947158
• Molecular Formula: C37H37O7S+
• Molecular Weight: 625.76 g/mol
• Exact Mass: 625.23
• IUPAC Name: [2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate
• SMILES: COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(C(=O)OCC(=O)OC1(C)C2CC3CC(C2)C1C3)C1CCOC1=O
• InChI: InChI=1S/C37H37O7S/c1-37(23-16-21-15-22(18-23)29(37)17-21)44-33(38)20-43-36(40)34(27-13-14-42-35(27)39)28-19-24(11-12-30(28)41-2)45-31-9-5-3-7-25(31)26-8-4-6-10-32(26)45/h3-12,19,21-23,27,29,34H,13-18,20H2,1-2H3/q+1
• InChIKey: UNZHCPTXNWBXNZ-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.76
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate?

The IUPAC name of [2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate (CID 152947158) is [2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate.

What is the SMILES notation for [2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate?

The canonical SMILES for [2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate is COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(C(=O)OCC(=O)OC1(C)C2CC3CC(C2)C1C3)C1CCOC1=O.

What is the InChIKey of [2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate?

The InChIKey is UNZHCPTXNWBXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37O7S/c1-37(23-16-21-15-22(18-23)29(37)17-21)44-33(38)20-43-36(40)34(27-13-14-42-35(27)39)28-19-24(11-12-30(28)41-2)45-31-9-5-3-7-25(31)26-8-4-6-10-32(26)45/h3-12,19,21-23,27,29,34H,13-18,20H2,1-2H3/q+1.

What are the key properties of [2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate?

[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate has a molecular weight of 625.76 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)-2-(2-oxooxolan-3-yl)acetate is sourced from PubChem (CID 152947158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).