3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione

C45H23F3O18 — CID 158345840

IUPAC3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESCC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.O=C1OC(=O)C2CC3C(=O)OC(=O)C3CC12.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C19H9F3O6.C16H6O6.C10H8O6/c1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h2-7H,1H3;1-6H;3-6H,1-2H2
InChIKeyGRSLLFWAWARTIR-UHFFFAOYSA-N
MW908.65 g/mol
LogP4.56
Rot. Bonds3

About 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione

3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 158345840) has the molecular formula C45H23F3O18 and a molecular weight of 908.65 g/mol. Its IUPAC name is 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
PubChem CID158345840
Molecular FormulaC45H23F3O18
Molecular Weight908.65 g/mol
Exact Mass908.08
IUPAC Name3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESCC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.O=C1OC(=O)C2CC3C(=O)OC(=O)C3CC12.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C19H9F3O6.C16H6O6.C10H8O6/c1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h2-7H,1H3;1-6H;3-6H,1-2H2
InChIKeyGRSLLFWAWARTIR-UHFFFAOYSA-N
XLogP4.56
TPSA260.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.65
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione with MolForge

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Related Compounds

5,5'-[alpha-(Trifluoromethyl)benzylidene]bis(isobenzofuran-1,3-dione)
CID 14438321
5-[2-(1,3-Dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
CID 54220156
2-Phenyl-2-(trifluoromethyl)-7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone
CID 90224449
5-(1,3-Dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 91345977
5-[4-[2-[4-(1,3-Dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione
CID 118000714
5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;3-[(2Z,6E,12E,15E,17E)-15-[2-(2,5-dioxooxolan-3-yl)ethylidene]-9-ethenyl-3-propylicosa-2,6,12,17-tetraenyl]oxolane-2,5-dione;3-[(2E,4E)-6-(2,5-dioxooxolan-3-yl)hexa-2,4-dienyl]furan-2,5-dione;6-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 157242967
Acetyl acetate;3-[2-(3,4-dicarboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phthalic acid;4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 157310438
4,9-Dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 157326326
3a,4,5,6,7,7a-Hexahydro-2-benzofuran-1,3-dione;3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;ethane;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 157456051
5-[1-(1,3-Dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-benzofuran-1,3-dione;methane;5-(6-methyl-1,3-dioxoinden-5-yl)-6-(trifluoromethyl)-2-benzofuran-1,3-dione
CID 157693464
Butane;but-2-ene;5,6-dimethyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5,6-dimethyl-2-benzofuran-1,3-dione;3,4-dimethylbenzoic acid;1,2-dimethylcyclohexane;3,4-dimethylcyclohexane-1-carboxylic acid;6,7-dimethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione;5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;2-methylbutane;2-methylbut-1-ene;3-methylpent-3-enoic acid;1,2-xylene
CID 157889102
5-[4-[2-[4-(1,3-Dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]-2-benzofuran-1,3-dione;5-[4-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione
CID 158038917

Frequently Asked Questions

What is the IUPAC name of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?
The IUPAC name of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 158345840) is 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione is CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.O=C1OC(=O)C2CC3C(=O)OC(=O)C3CC12.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.
What is the InChIKey of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?
The InChIKey is GRSLLFWAWARTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F3O6.C16H6O6.C10H8O6/c1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7/h2-7H,1H3;1-6H;3-6H,1-2H2.
What are the key properties of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?
3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 908.65 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 158345840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).