4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate

C44H48F4N2O19S — CID 58282120

About 4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate

4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate (PubChem CID 58282120) has the molecular formula C44H48F4N2O19S and a molecular weight of 1016.92 g/mol. Its IUPAC name is 4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate
• PubChem CID: 58282120
• Molecular Formula: C44H48F4N2O19S
• Molecular Weight: 1016.92 g/mol
• Exact Mass: 1016.25
• IUPAC Name: 4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate
• SMILES: CC(=O)OC(C)(C)CCC(C)(C)OC(=O)CCC(=O)Oc1c(F)c(F)c(S(=O)(=O)On2c(=O)c3cc4c(=O)n(OC(=O)CCC(=O)OC(C)(C)CCC(C)(C)OC(C)=O)c(=O)c4cc3c2=O)c(F)c1F
• InChI: InChI=1S/C44H48F4N2O19S/c1-21(51)64-41(3,4)15-17-43(7,8)66-28(54)12-11-27(53)63-35-31(45)33(47)36(34(48)32(35)46)70(61,62)69-50-39(59)25-19-23-24(20-26(25)40(50)60)38(58)49(37(23)57)68-30(56)14-13-29(55)67-44(9,10)18-16-42(5,6)65-22(2)52/h19-20H,11-18H2,1-10H3
• InChIKey: MVCZDIZJHANBET-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 279.31 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.92
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate?

The IUPAC name of 4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate (CID 58282120) is 4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate.

What is the SMILES notation for 4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate?

The canonical SMILES for 4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate is CC(=O)OC(C)(C)CCC(C)(C)OC(=O)CCC(=O)Oc1c(F)c(F)c(S(=O)(=O)On2c(=O)c3cc4c(=O)n(OC(=O)CCC(=O)OC(C)(C)CCC(C)(C)OC(C)=O)c(=O)c4cc3c2=O)c(F)c1F.

What is the InChIKey of 4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate?

The InChIKey is MVCZDIZJHANBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F4N2O19S/c1-21(51)64-41(3,4)15-17-43(7,8)66-28(54)12-11-27(53)63-35-31(45)33(47)36(34(48)32(35)46)70(61,62)69-50-39(59)25-19-23-24(20-26(25)40(50)60)38(58)49(37(23)57)68-30(56)14-13-29(55)67-44(9,10)18-16-42(5,6)65-22(2)52/h19-20H,11-18H2,1-10H3.

What are the key properties of 4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate?

4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate has a molecular weight of 1016.92 g/mol, XLogP of 3.59, 21 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 1-O-[4-[6-[4-(5-acetyloxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoyl]oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] butanedioate is sourced from PubChem (CID 58282120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).