2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C57H82N2O12 — CID 176774753

About 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 176774753) has the molecular formula C57H82N2O12 and a molecular weight of 987.28 g/mol. Its IUPAC name is 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
• PubChem CID: 176774753
• Molecular Formula: C57H82N2O12
• Molecular Weight: 987.28 g/mol
• Exact Mass: 986.59
• IUPAC Name: 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
• SMILES: CCOCCCCCCCCCCCCOCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COCC34C=CC(O3)C3C(=O)N(CCC(C)CC(C)(C)CN5C(=O)C=CC5=O)C(=O)C34)cc2)cc1
• InChI: InChI=1S/C57H82N2O12/c1-7-66-32-16-14-12-10-8-9-11-13-15-17-33-67-35-44(60)37-69-46-22-18-42(19-23-46)56(5,6)43-20-24-47(25-21-43)70-38-45(61)36-68-40-57-30-28-48(71-57)51-52(57)54(65)58(53(51)64)31-29-41(2)34-55(3,4)39-59-49(62)26-27-50(59)63/h18-28,30,41,44-45,48,51-52,60-61H,7-17,29,31-40H2,1-6H3
• InChIKey: SZNIDAZWBQYVKR-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 170.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.28
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?

The IUPAC name of 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 176774753) is 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

What is the SMILES notation for 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?

The canonical SMILES for 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is CCOCCCCCCCCCCCCOCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COCC34C=CC(O3)C3C(=O)N(CCC(C)CC(C)(C)CN5C(=O)C=CC5=O)C(=O)C34)cc2)cc1.

What is the InChIKey of 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?

The InChIKey is SZNIDAZWBQYVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H82N2O12/c1-7-66-32-16-14-12-10-8-9-11-13-15-17-33-67-35-44(60)37-69-46-22-18-42(19-23-46)56(5,6)43-20-24-47(25-21-43)70-38-45(61)36-68-40-57-30-28-48(71-57)51-52(57)54(65)58(53(51)64)31-29-41(2)34-55(3,4)39-59-49(62)26-27-50(59)63/h18-28,30,41,44-45,48,51-52,60-61H,7-17,29,31-40H2,1-6H3.

What are the key properties of 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?

2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 987.28 g/mol, XLogP of 8.14, 35 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,5-dioxopyrrol-1-yl)-3,5,5-trimethylhexyl]-7-[[3-[4-[2-[4-[3-(12-ethoxydodecoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 176774753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).