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

C72H42F6O28 — CID 157456051

IUPAC3a,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
SMILESCC.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)C2CC=CCC12.O=C1OC(=O)C2CCCCC12.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.O=C1OC(=O)c2ccccc21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C19H6F6O6.C17H6O7.C10H2O6.C8H10O3.C8H8O3.C8H4O3.C2H6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;3*9-7-5-3-1-2-4-6(5)8(10)11-7;1-2/h1-6H;1-6H;1-2H;5-6H,1-4H2;1-2,5-6H,3-4H2;1-4H;1-2H3
InChIKeyBTJHKGCZCRYKFV-UHFFFAOYSA-N
MW1469.09 g/mol
LogP8.30
Rot. Bonds4

About 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

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 (PubChem CID 157456051) has the molecular formula C72H42F6O28 and a molecular weight of 1469.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3a,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
PubChem CID157456051
Molecular FormulaC72H42F6O28
Molecular Weight1469.09 g/mol
Exact Mass1468.18
IUPAC Name3a,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
SMILESCC.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)C2CC=CCC12.O=C1OC(=O)C2CCCCC12.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.O=C1OC(=O)c2ccccc21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C19H6F6O6.C17H6O7.C10H2O6.C8H10O3.C8H8O3.C8H4O3.C2H6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;3*9-7-5-3-1-2-4-6(5)8(10)11-7;1-2/h1-6H;1-6H;1-2H;5-6H,1-4H2;1-2,5-6H,3-4H2;1-4H;1-2H3
InChIKeyBTJHKGCZCRYKFV-UHFFFAOYSA-N
XLogP8.30
TPSA415.22 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds4
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.09
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 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 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

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
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
Benzyl 1-[2-[2-[3-(2-ethylpentanoyl)-4-[4-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]butyl]phenyl]acetyl]oxyethyl]-2-methyl-4-oxonaphthalene-1-carboxylate
CID 123516858
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
5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)-difluoromethyl]-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-[(2E,4E)-6-(2,4-dioxocyclopentyl)hexa-2,4-dienyl]oxolane-2,5-dione;5-(2,5-dioxooxolan-3-yl)-4-methyl-2-benzofuran-1,3-dione;molecular fluorine
CID 157486129
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
Tetrakis(2-benzofuran-1,3-dione);ethane;1,1,1,3,3,3-hexafluoro-2-methylpropane;pentane-2,4-dione
CID 157741642
5-(1,3-Dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;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;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-(2,5-dioxofuran-3-yl)-4,5-dihydro-2-benzofuran-1,3-dione;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;8-(trifluoromethyl)furo[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 157815424
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,4,5,6,7,7a-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C1OC(=O)C2CC=CCC12.O=C1OC(=O)C2CCCCC12.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.O=C1OC(=O)c2ccccc21.O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12.
What is the InChIKey of 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?
The InChIKey is BTJHKGCZCRYKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H6F6O6.C17H6O7.C10H2O6.C8H10O3.C8H8O3.C8H4O3.C2H6/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;3*9-7-5-3-1-2-4-6(5)8(10)11-7;1-2/h1-6H;1-6H;1-2H;5-6H,1-4H2;1-2,5-6H,3-4H2;1-4H;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1469.09 g/mol, XLogP of 8.30, 4 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157456051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).