1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate

C34H32F4N2O15S — CID 88934574

IUPAC1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate
SMILESCC(=O)OC(C)(C)CCC(C)(C)OC(=O)CCC(=O)On1c(=O)c2cc3c(=O)n(OS(=O)(=O)c4c(F)c(F)c(OC(=O)C(C)C)c(F)c4F)c(=O)c3cc2c1=O
InChIInChI=1S/C34H32F4N2O15S/c1-14(2)32(48)51-26-22(35)24(37)27(25(38)23(26)36)56(49,50)55-40-30(46)18-12-16-17(13-19(18)31(40)47)29(45)39(28(16)44)54-21(43)9-8-20(42)53-34(6,7)11-10-33(4,5)52-15(3)41/h12-14H,8-11H2,1-7H3
InChIKeyKJJBWWXNNQWTJP-UHFFFAOYSA-N
MW816.69 g/mol
LogP2.03
Rot. Bonds14

About 1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate

1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate (PubChem CID 88934574) has the molecular formula C34H32F4N2O15S and a molecular weight of 816.69 g/mol. Its IUPAC name is 1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate.

Molecular Properties

Compound Name1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate
PubChem CID88934574
Molecular FormulaC34H32F4N2O15S
Molecular Weight816.69 g/mol
Exact Mass816.15
IUPAC Name1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate
SMILESCC(=O)OC(C)(C)CCC(C)(C)OC(=O)CCC(=O)On1c(=O)c2cc3c(=O)n(OS(=O)(=O)c4c(F)c(F)c(OC(=O)C(C)C)c(F)c4F)c(=O)c3cc2c1=O
InChIInChI=1S/C34H32F4N2O15S/c1-14(2)32(48)51-26-22(35)24(37)27(25(38)23(26)36)56(49,50)55-40-30(46)18-12-16-17(13-19(18)31(40)47)29(45)39(28(16)44)54-21(43)9-8-20(42)53-34(6,7)11-10-33(4,5)52-15(3)41/h12-14H,8-11H2,1-7H3
InChIKeyKJJBWWXNNQWTJP-UHFFFAOYSA-N
XLogP2.03
TPSA226.71 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.69
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[4-[6-[4-(2,5-Dimethyl-5-propan-2-yloxyhexan-2-yl)oxy-1-hydroxy-4-oxobutoxy]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 3-methylbutanoate
CID 58282136
1-O-[2,5-dimethyl-5-(2-methylpropanoyloxy)hexan-2-yl] 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate
CID 58282153
[4-[6-(4-Chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfonyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate
CID 58282160
[2-[4-(4-Chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate
CID 58282184
[1,3,5,7-Tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 87734906
[4-[6-(4-Chloro-4-oxobutanoyl)oxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]oxysulfinyl-2,3,5,6-tetrafluorophenyl] 4-chloro-4-oxobutanoate
CID 143852319
[5-[4-[2-(4-acetyloxy-2,3,5,6-tetrafluorophenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]oxy-4-oxobutanoyl]oxy-2,5-dimethylhexan-2-yl]oxymethanethioic S-acid
CID 143852329
[4-[1,3-Dioxo-5-(trifluoromethyl)isoindol-2-yl]oxysulfonylphenyl] 2,2-dimethylbutanoate
CID 170532230
[2-(4-Methoxyphenyl)sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-methoxybenzenesulfonate
CID 87734753
2,3-Dimethyl-4-[4-(5-methyl-1,3-dioxoisoindol-2-yl)oxysulfonylphenoxy]-4-oxobutanoic acid
CID 170532154

Frequently Asked Questions

What is the IUPAC name of 1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate?
The IUPAC name of 1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate (CID 88934574) is 1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate.
What is the SMILES notation for 1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate?
The canonical SMILES for 1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate is CC(=O)OC(C)(C)CCC(C)(C)OC(=O)CCC(=O)On1c(=O)c2cc3c(=O)n(OS(=O)(=O)c4c(F)c(F)c(OC(=O)C(C)C)c(F)c4F)c(=O)c3cc2c1=O.
What is the InChIKey of 1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate?
The InChIKey is KJJBWWXNNQWTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F4N2O15S/c1-14(2)32(48)51-26-22(35)24(37)27(25(38)23(26)36)56(49,50)55-40-30(46)18-12-16-17(13-19(18)31(40)47)29(45)39(28(16)44)54-21(43)9-8-20(42)53-34(6,7)11-10-33(4,5)52-15(3)41/h12-14H,8-11H2,1-7H3.
What are the key properties of 1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate?
1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate has a molecular weight of 816.69 g/mol, XLogP of 2.03, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(5-acetyloxy-2,5-dimethylhexan-2-yl) 4-O-[1,3,5,7-tetraoxo-2-[2,3,5,6-tetrafluoro-4-(2-methylpropanoyloxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] butanedioate is sourced from PubChem (CID 88934574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).