[(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

C33H23F3N2O10 — CID 176621293

IUPAC[(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cc(N2C(=O)c3ccc(C(=O)O[C@H]4CO[C@H]5[C@@H]4OC[C@H]5OC(=O)c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C33H23F3N2O10/c1-14-7-17(33(34,35)36)11-18(8-14)38-29(41)20-6-4-16(10-22(20)30(38)42)32(44)48-24-13-46-25-23(12-45-26(24)25)47-31(43)15-3-5-19-21(9-15)28(40)37(2)27(19)39/h3-11,23-26H,12-13H2,1-2H3/t23-,24+,25-,26-/m1/s1
InChIKeySZVUYJGXSJLLCN-XDZVQPMWSA-N
MW664.55 g/mol
LogP3.59
Rot. Bonds5

About [(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

[(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 176621293) has the molecular formula C33H23F3N2O10 and a molecular weight of 664.55 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID176621293
Molecular FormulaC33H23F3N2O10
Molecular Weight664.55 g/mol
Exact Mass664.13
IUPAC Name[(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cc(N2C(=O)c3ccc(C(=O)O[C@H]4CO[C@H]5[C@@H]4OC[C@H]5OC(=O)c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C33H23F3N2O10/c1-14-7-17(33(34,35)36)11-18(8-14)38-29(41)20-6-4-16(10-22(20)30(38)42)32(44)48-24-13-46-25-23(12-45-26(24)25)47-31(43)15-3-5-19-21(9-15)28(40)37(2)27(19)39/h3-11,23-26H,12-13H2,1-2H3/t23-,24+,25-,26-/m1/s1
InChIKeySZVUYJGXSJLLCN-XDZVQPMWSA-N
XLogP3.59
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.55
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 176621293) is [(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is Cc1cc(N2C(=O)c3ccc(C(=O)O[C@H]4CO[C@H]5[C@@H]4OC[C@H]5OC(=O)c4ccc5c(c4)C(=O)N(C)C5=O)cc3C2=O)cc(C(F)(F)F)c1.
What is the InChIKey of [(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is SZVUYJGXSJLLCN-XDZVQPMWSA-N. The full InChI is InChI=1S/C33H23F3N2O10/c1-14-7-17(33(34,35)36)11-18(8-14)38-29(41)20-6-4-16(10-22(20)30(38)42)32(44)48-24-13-46-25-23(12-45-26(24)25)47-31(43)15-3-5-19-21(9-15)28(40)37(2)27(19)39/h3-11,23-26H,12-13H2,1-2H3/t23-,24+,25-,26-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 664.55 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-6-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 176621293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).