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

C65H70N2O13 — CID 140837463

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

[6-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 140837463) has the molecular formula C65H70N2O13 and a molecular weight of 1087.28 g/mol. Its IUPAC name is [6-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [6-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• PubChem CID: 140837463
• Molecular Formula: C65H70N2O13
• Molecular Weight: 1087.28 g/mol
• Exact Mass: 1086.49
• IUPAC Name: [6-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• SMILES: COc1ccc(C(OCC2(CO)CCN(C(=O)CCCCCNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(OC(=O)C(C)(C)C)cc4Oc4cc(OC(=O)C(C)(C)C)ccc43)CC2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C65H70N2O13/c1-61(2,3)59(72)77-48-27-30-51-54(38-48)79-55-39-49(78-60(73)62(4,5)6)28-31-52(55)65(51)53-37-42(18-29-50(53)58(71)80-65)57(70)66-34-14-10-13-17-56(69)67-35-32-63(40-68,33-36-67)41-76-64(43-15-11-9-12-16-43,44-19-23-46(74-7)24-20-44)45-21-25-47(75-8)26-22-45/h9,11-12,15-16,18-31,37-39,68H,10,13-14,17,32-36,40-41H2,1-8H3,(H,66,70)
• InChIKey: MCZWYJHBKMTLPQ-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 185.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.28
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The IUPAC name of [6-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 140837463) is [6-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [6-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is COc1ccc(C(OCC2(CO)CCN(C(=O)CCCCCNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(OC(=O)C(C)(C)C)cc4Oc4cc(OC(=O)C(C)(C)C)ccc43)CC2)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is MCZWYJHBKMTLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H70N2O13/c1-61(2,3)59(72)77-48-27-30-51-54(38-48)79-55-39-49(78-60(73)62(4,5)6)28-31-52(55)65(51)53-37-42(18-29-50(53)58(71)80-65)57(70)66-34-14-10-13-17-56(69)67-35-32-63(40-68,33-36-67)41-76-64(43-15-11-9-12-16-43,44-19-23-46(74-7)24-20-44)45-21-25-47(75-8)26-22-45/h9,11-12,15-16,18-31,37-39,68H,10,13-14,17,32-36,40-41H2,1-8H3,(H,66,70).

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

[6-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 1087.28 g/mol, XLogP of 11.07, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 140837463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).