5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione

C146H126F6O48 — CID 159018545

IUPAC5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
SMILESCC(C)(c1ccc2c(c1)C(=O)OC2=O)C1CCC2C(=O)OC(=O)C2C1.CC(C)(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.CC(C1CCC2C(=O)OC(=O)C2C1)(C1CCC2C(=O)OC(=O)C2C1)C(F)(F)F.CC(c1ccc2c(c1)C(=O)OC2=O)(C1CCC2C(=O)OC(=O)C2C1)C(F)(F)F.O=C1OC(=O)C2CC(CCC3CCC4C(=O)OC(=O)C4C3)CCC12.O=C1OC(=O)c2cc(CC3CCC4C(=O)OC(=O)C4C3)ccc21.O=C1OC(=O)c2cc(CCC3CCC4C(=O)OC(=O)C4C3)ccc21.O=C1OC(=O)c2cc(Cc3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C19H21F3O6.C19H15F3O6.C19H18O6.C19H12O6.C18H22O6.C18H16O6.C17H14O6.C17H8O6/c2*1-18(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;2*1-19(2,9-3-5-11-13(7-9)17(22)24-15(11)20)10-4-6-12-14(8-10)18(23)25-16(12)21;2*19-15-11-5-3-9(7-13(11)17(21)23-15)1-2-10-4-6-12-14(8-10)18(22)24-16(12)20;2*18-14-10-3-1-8(6-12(10)16(20)22-14)5-9-2-4-11-13(7-9)17(21)23-15(11)19/h8-13H,2-7H2,1H3;2,4,6,9,11,13H,3,5,7H2,1H3;3,5,7,10,12,14H,4,6,8H2,1-2H3;3-8H,1-2H3;9-14H,1-8H2;3,5,7,10,12,14H,1-2,4,6,8H2;1,3,6,9,11,13H,2,4-5,7H2;1-4,6-7H,5H2
InChIKeyJTJYHVJNHSODNG-UHFFFAOYSA-N
MW2762.55 g/mol
LogP18.34
Rot. Bonds18

About 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione

5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 159018545) has the molecular formula C146H126F6O48 and a molecular weight of 2762.55 g/mol. Its IUPAC name is 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
PubChem CID159018545
Molecular FormulaC146H126F6O48
Molecular Weight2762.55 g/mol
Exact Mass2760.73
IUPAC Name5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
SMILESCC(C)(c1ccc2c(c1)C(=O)OC2=O)C1CCC2C(=O)OC(=O)C2C1.CC(C)(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.CC(C1CCC2C(=O)OC(=O)C2C1)(C1CCC2C(=O)OC(=O)C2C1)C(F)(F)F.CC(c1ccc2c(c1)C(=O)OC2=O)(C1CCC2C(=O)OC(=O)C2C1)C(F)(F)F.O=C1OC(=O)C2CC(CCC3CCC4C(=O)OC(=O)C4C3)CCC12.O=C1OC(=O)c2cc(CC3CCC4C(=O)OC(=O)C4C3)ccc21.O=C1OC(=O)c2cc(CCC3CCC4C(=O)OC(=O)C4C3)ccc21.O=C1OC(=O)c2cc(Cc3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C19H21F3O6.C19H15F3O6.C19H18O6.C19H12O6.C18H22O6.C18H16O6.C17H14O6.C17H8O6/c2*1-18(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;2*1-19(2,9-3-5-11-13(7-9)17(22)24-15(11)20)10-4-6-12-14(8-10)18(23)25-16(12)21;2*19-15-11-5-3-9(7-13(11)17(21)23-15)1-2-10-4-6-12-14(8-10)18(22)24-16(12)20;2*18-14-10-3-1-8(6-12(10)16(20)22-14)5-9-2-4-11-13(7-9)17(21)23-15(11)19/h8-13H,2-7H2,1H3;2,4,6,9,11,13H,3,5,7H2,1H3;3,5,7,10,12,14H,4,6,8H2,1-2H3;3-8H,1-2H3;9-14H,1-8H2;3,5,7,10,12,14H,1-2,4,6,8H2;1,3,6,9,11,13H,2,4-5,7H2;1-4,6-7H,5H2
InChIKeyJTJYHVJNHSODNG-UHFFFAOYSA-N
XLogP18.34
TPSA693.92 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds18
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002762.55
LogP ≤ 518.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

Analyze 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

Diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate
CID 139195707
5,5'-[alpha-(Trifluoromethyl)benzylidene]bis(isobenzofuran-1,3-dione)
CID 14438321
5-[2-(1,3-Dioxobenzo[e][2]benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzo[e][2]benzofuran-1,3-dione
CID 53983896
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
8-(1,3-Dioxobenzo[f][2]benzofuran-4-yl)-6-(trifluoromethyl)benzo[f][2]benzofuran-1,3-dione
CID 89625091
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
5,5'-[1-[3-(Trifluoromethyl)phenyl]-2,2,2-trifluoroethylidene]bis(isobenzofuran-1,3-dione)
CID 90311523
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
CID 91316543
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
5,5'-[1-[3,5-Bis(trifluoromethyl)phenyl]-2,2,2-trifluoroethylidene]bis(isobenzofuran-1,3-dione)
CID 101393933
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-[4-[2-(1,3-Dioxo-2-benzofuran-5-yl)-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione
CID 118000718

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione (CID 159018545) is 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione is CC(C)(c1ccc2c(c1)C(=O)OC2=O)C1CCC2C(=O)OC(=O)C2C1.CC(C)(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.CC(C1CCC2C(=O)OC(=O)C2C1)(C1CCC2C(=O)OC(=O)C2C1)C(F)(F)F.CC(c1ccc2c(c1)C(=O)OC2=O)(C1CCC2C(=O)OC(=O)C2C1)C(F)(F)F.O=C1OC(=O)C2CC(CCC3CCC4C(=O)OC(=O)C4C3)CCC12.O=C1OC(=O)c2cc(CC3CCC4C(=O)OC(=O)C4C3)ccc21.O=C1OC(=O)c2cc(CCC3CCC4C(=O)OC(=O)C4C3)ccc21.O=C1OC(=O)c2cc(Cc3ccc4c(c3)C(=O)OC4=O)ccc21.
What is the InChIKey of 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione?
The InChIKey is JTJYHVJNHSODNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3O6.C19H15F3O6.C19H18O6.C19H12O6.C18H22O6.C18H16O6.C17H14O6.C17H8O6/c2*1-18(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;2*1-19(2,9-3-5-11-13(7-9)17(22)24-15(11)20)10-4-6-12-14(8-10)18(23)25-16(12)21;2*19-15-11-5-3-9(7-13(11)17(21)23-15)1-2-10-4-6-12-14(8-10)18(22)24-16(12)20;2*18-14-10-3-1-8(6-12(10)16(20)22-14)5-9-2-4-11-13(7-9)17(21)23-15(11)19/h8-13H,2-7H2,1H3;2,4,6,9,11,13H,3,5,7H2,1H3;3,5,7,10,12,14H,4,6,8H2,1-2H3;3-8H,1-2H3;9-14H,1-8H2;3,5,7,10,12,14H,1-2,4,6,8H2;1,3,6,9,11,13H,2,4-5,7H2;1-4,6-7H,5H2.
What are the key properties of 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione?
5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 2762.55 g/mol, XLogP of 18.34, 18 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)ethyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 159018545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).