[6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C66H72N2O14 — CID 140837446

About [6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

[6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 140837446) has the molecular formula C66H72N2O14 and a molecular weight of 1117.30 g/mol. Its IUPAC name is [6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• PubChem CID: 140837446
• Molecular Formula: C66H72N2O14
• Molecular Weight: 1117.30 g/mol
• Exact Mass: 1116.50
• IUPAC Name: [6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• SMILES: COc1ccc(C(OCC2(CO)CCN(C(=O)CCCCCNC(=O)c3ccc4c(c3)C(=O)OC43c4ccc(OC(=O)C(C)(C)C)cc4Oc4cc(OC(=O)C(C)(C)C)ccc43)CC2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C66H72N2O14/c1-62(2,3)60(73)79-49-27-30-53-55(38-49)81-56-39-50(80-61(74)63(4,5)6)28-31-54(56)66(53)52-29-14-42(37-51(52)59(72)82-66)58(71)67-34-12-10-11-13-57(70)68-35-32-64(40-69,33-36-68)41-78-65(43-15-21-46(75-7)22-16-43,44-17-23-47(76-8)24-18-44)45-19-25-48(77-9)26-20-45/h14-31,37-39,69H,10-13,32-36,40-41H2,1-9H3,(H,67,71)
• InChIKey: CURRHAXCNAJHGY-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 194.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.30
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The IUPAC name of [6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 140837446) is [6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is COc1ccc(C(OCC2(CO)CCN(C(=O)CCCCCNC(=O)c3ccc4c(c3)C(=O)OC43c4ccc(OC(=O)C(C)(C)C)cc4Oc4cc(OC(=O)C(C)(C)C)ccc43)CC2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The InChIKey is CURRHAXCNAJHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H72N2O14/c1-62(2,3)60(73)79-49-27-30-53-55(38-49)81-56-39-50(80-61(74)63(4,5)6)28-31-54(56)66(53)52-29-14-42(37-51(52)59(72)82-66)58(71)67-34-12-10-11-13-57(70)68-35-32-64(40-69,33-36-68)41-78-65(43-15-21-46(75-7)22-16-43,44-17-23-47(76-8)24-18-44)45-19-25-48(77-9)26-20-45/h14-31,37-39,69H,10-13,32-36,40-41H2,1-9H3,(H,67,71).

What are the key properties of [6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

[6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 1117.30 g/mol, XLogP of 11.08, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 140837446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).