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

C36H36F4N2O15S — CID 58282153

IUPAC1-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
SMILESCC(C)C(=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(=O)C(C)C)c(=O)c4cc3c2=O)c(F)c1F
InChIInChI=1S/C36H36F4N2O15S/c1-15(2)33(49)53-27-23(37)25(39)28(26(40)24(27)38)58(51,52)57-42-31(47)19-13-17-18(14-20(19)32(42)48)30(46)41(29(17)45)56-22(44)10-9-21(43)54-35(5,6)11-12-36(7,8)55-34(50)16(3)4/h13-16H,9-12H2,1-8H3
InChIKeyPZZTUXFGWILDSX-UHFFFAOYSA-N
MW844.74 g/mol
LogP2.66
Rot. Bonds15

About 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

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 (PubChem CID 58282153) has the molecular formula C36H36F4N2O15S and a molecular weight of 844.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID58282153
Molecular FormulaC36H36F4N2O15S
Molecular Weight844.74 g/mol
Exact Mass844.18
IUPAC Name1-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
SMILESCC(C)C(=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(=O)C(C)C)c(=O)c4cc3c2=O)c(F)c1F
InChIInChI=1S/C36H36F4N2O15S/c1-15(2)33(49)53-27-23(37)25(39)28(26(40)24(27)38)58(51,52)57-42-31(47)19-13-17-18(14-20(19)32(42)48)30(46)41(29(17)45)56-22(44)10-9-21(43)54-35(5,6)11-12-36(7,8)55-34(50)16(3)4/h13-16H,9-12H2,1-8H3
InChIKeyPZZTUXFGWILDSX-UHFFFAOYSA-N
XLogP2.66
TPSA226.71 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.74
LogP ≤ 52.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=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(=O)C(C)C)c(=O)c4cc3c2=O)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is PZZTUXFGWILDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F4N2O15S/c1-15(2)33(49)53-27-23(37)25(39)28(26(40)24(27)38)58(51,52)57-42-31(47)19-13-17-18(14-20(19)32(42)48)30(46)41(29(17)45)56-22(44)10-9-21(43)54-35(5,6)11-12-36(7,8)55-34(50)16(3)4/h13-16H,9-12H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 844.74 g/mol, XLogP of 2.66, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58282153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).