12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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

C235H103F3O76S11 — CID 158618563

IUPAC12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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.CC1(C)c2cc3c(cc2Oc2cc4c(cc21)C(=O)OC4=O)C(=O)OC3=O.O=C1OC(=O)c2cc(-c3ccc(-c4ccc5c(c4)C(=O)OC5=O)cc3)ccc21.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(-c3cccc4c3C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(Sc3ccc(S(=O)(=O)c4ccc(Sc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21.O=C1OC(=O)c2cc(Sc3ccc(Sc4ccc5c(c4)C(=O)OC5=O)cc3)ccc21.O=C1OC(=O)c2cc(Sc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(Sc3cccc(Cc4cccc(Sc5ccc6c(c5)C(=O)OC6=O)c4)c3)ccc21.O=C1OC(=O)c2cc(Sc3cccc4c3C(=O)OC4=O)ccc21.O=c1oc(=O)c2cc3sc4cc5c(=O)oc(=O)c5cc4sc3cc12
InChIInChI=1S/C29H16O6S2.C28H14O8S3.C22H10O6S2.C22H10O6.C19H9F3O6.C19H10O7.C16H6O7.C16H4O6S2.2C16H6O6S.2C16H6O6/c30-26-22-9-7-20(14-24(22)28(32)34-26)36-18-5-1-3-16(12-18)11-17-4-2-6-19(13-17)37-21-8-10-23-25(15-21)29(33)35-27(23)31;29-25-21-11-5-17(13-23(21)27(31)35-25)37-15-1-7-19(8-2-15)39(33,34)20-9-3-16(4-10-20)38-18-6-12-22-24(14-18)28(32)36-26(22)30;23-19-15-7-5-13(9-17(15)21(25)27-19)29-11-1-2-12(4-3-11)30-14-6-8-16-18(10-14)22(26)28-20(16)24;23-19-15-7-5-13(9-17(15)21(25)27-19)11-1-2-12(4-3-11)14-6-8-16-18(10-14)22(26)28-20(16)24;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;1-19(2)11-3-7-9(17(22)25-15(7)20)5-13(11)24-14-6-10-8(4-12(14)19)16(21)26-18(10)23;17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18;17-13-5-1-9-10(2-6(5)14(18)21-13)24-12-4-8-7(3-11(12)23-9)15(19)22-16(8)20;17-13-9-3-1-7(5-11(9)15(19)21-13)23-8-2-4-10-12(6-8)16(20)22-14(10)18;17-13-8-5-4-7(6-10(8)15(19)21-13)23-11-3-1-2-9-12(11)16(20)22-14(9)18;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;17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18/h1-10,12-15H,11H2;1-14H;1-10H;1-10H;2-7H,1H3;3-6H,1-2H3;1-6H;1-4H;2*1-6H;2*1-6H
InChIKeyHXRXFBLFONKUHN-UHFFFAOYSA-N
MW4552.06 g/mol
LogP39.27
Rot. Bonds28

About 12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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

12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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 158618563) has the molecular formula C235H103F3O76S11 and a molecular weight of 4552.06 g/mol. Its IUPAC name is 12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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 Name12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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 CID158618563
Molecular FormulaC235H103F3O76S11
Molecular Weight4552.06 g/mol
Exact Mass4548.11
IUPAC Name12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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.CC1(C)c2cc3c(cc2Oc2cc4c(cc21)C(=O)OC4=O)C(=O)OC3=O.O=C1OC(=O)c2cc(-c3ccc(-c4ccc5c(c4)C(=O)OC5=O)cc3)ccc21.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(-c3cccc4c3C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(Sc3ccc(S(=O)(=O)c4ccc(Sc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21.O=C1OC(=O)c2cc(Sc3ccc(Sc4ccc5c(c4)C(=O)OC5=O)cc3)ccc21.O=C1OC(=O)c2cc(Sc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(Sc3cccc(Cc4cccc(Sc5ccc6c(c5)C(=O)OC6=O)c4)c3)ccc21.O=C1OC(=O)c2cc(Sc3cccc4c3C(=O)OC4=O)ccc21.O=c1oc(=O)c2cc3sc4cc5c(=O)oc(=O)c5cc4sc3cc12
InChIInChI=1S/C29H16O6S2.C28H14O8S3.C22H10O6S2.C22H10O6.C19H9F3O6.C19H10O7.C16H6O7.C16H4O6S2.2C16H6O6S.2C16H6O6/c30-26-22-9-7-20(14-24(22)28(32)34-26)36-18-5-1-3-16(12-18)11-17-4-2-6-19(13-17)37-21-8-10-23-25(15-21)29(33)35-27(23)31;29-25-21-11-5-17(13-23(21)27(31)35-25)37-15-1-7-19(8-2-15)39(33,34)20-9-3-16(4-10-20)38-18-6-12-22-24(14-18)28(32)36-26(22)30;23-19-15-7-5-13(9-17(15)21(25)27-19)29-11-1-2-12(4-3-11)30-14-6-8-16-18(10-14)22(26)28-20(16)24;23-19-15-7-5-13(9-17(15)21(25)27-19)11-1-2-12(4-3-11)14-6-8-16-18(10-14)22(26)28-20(16)24;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;1-19(2)11-3-7-9(17(22)25-15(7)20)5-13(11)24-14-6-10-8(4-12(14)19)16(21)26-18(10)23;17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18;17-13-5-1-9-10(2-6(5)14(18)21-13)24-12-4-8-7(3-11(12)23-9)15(19)22-16(8)20;17-13-9-3-1-7(5-11(9)15(19)21-13)23-8-2-4-10-12(6-8)16(20)22-14(10)18;17-13-8-5-4-7(6-10(8)15(19)21-13)23-11-3-1-2-9-12(11)16(20)22-14(9)18;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;17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18/h1-10,12-15H,11H2;1-14H;1-10H;1-10H;2-7H,1H3;3-6H,1-2H3;1-6H;1-4H;2*1-6H;2*1-6H
InChIKeyHXRXFBLFONKUHN-UHFFFAOYSA-N
XLogP39.27
TPSA1101.30 Ų
H-Bond Donors
H-Bond Acceptors86
Rotatable Bonds28
Heavy Atoms325
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004552.06
LogP ≤ 539.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1086

Analyze 12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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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What is the IUPAC name of 12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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 12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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 158618563) is 12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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 12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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 12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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.CC1(C)c2cc3c(cc2Oc2cc4c(cc21)C(=O)OC4=O)C(=O)OC3=O.O=C1OC(=O)c2cc(-c3ccc(-c4ccc5c(c4)C(=O)OC5=O)cc3)ccc21.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(-c3cccc4c3C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(Sc3ccc(S(=O)(=O)c4ccc(Sc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21.O=C1OC(=O)c2cc(Sc3ccc(Sc4ccc5c(c4)C(=O)OC5=O)cc3)ccc21.O=C1OC(=O)c2cc(Sc3ccc4c(c3)C(=O)OC4=O)ccc21.O=C1OC(=O)c2cc(Sc3cccc(Cc4cccc(Sc5ccc6c(c5)C(=O)OC6=O)c4)c3)ccc21.O=C1OC(=O)c2cc(Sc3cccc4c3C(=O)OC4=O)ccc21.O=c1oc(=O)c2cc3sc4cc5c(=O)oc(=O)c5cc4sc3cc12.
What is the InChIKey of 12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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 HXRXFBLFONKUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16O6S2.C28H14O8S3.C22H10O6S2.C22H10O6.C19H9F3O6.C19H10O7.C16H6O7.C16H4O6S2.2C16H6O6S.2C16H6O6/c30-26-22-9-7-20(14-24(22)28(32)34-26)36-18-5-1-3-16(12-18)11-17-4-2-6-19(13-17)37-21-8-10-23-25(15-21)29(33)35-27(23)31;29-25-21-11-5-17(13-23(21)27(31)35-25)37-15-1-7-19(8-2-15)39(33,34)20-9-3-16(4-10-20)38-18-6-12-22-24(14-18)28(32)36-26(22)30;23-19-15-7-5-13(9-17(15)21(25)27-19)29-11-1-2-12(4-3-11)30-14-6-8-16-18(10-14)22(26)28-20(16)24;23-19-15-7-5-13(9-17(15)21(25)27-19)11-1-2-12(4-3-11)14-6-8-16-18(10-14)22(26)28-20(16)24;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;1-19(2)11-3-7-9(17(22)25-15(7)20)5-13(11)24-14-6-10-8(4-12(14)19)16(21)26-18(10)23;17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18;17-13-5-1-9-10(2-6(5)14(18)21-13)24-12-4-8-7(3-11(12)23-9)15(19)22-16(8)20;17-13-9-3-1-7(5-11(9)15(19)21-13)23-8-2-4-10-12(6-8)16(20)22-14(10)18;17-13-8-5-4-7(6-10(8)15(19)21-13)23-11-3-1-2-9-12(11)16(20)22-14(9)18;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;17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18/h1-10,12-15H,11H2;1-14H;1-10H;1-10H;2-7H,1H3;3-6H,1-2H3;1-6H;1-4H;2*1-6H;2*1-6H.
What are the key properties of 12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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?
12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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 4552.06 g/mol, XLogP of 39.27, 28 rotatable bonds, 0 hydrogen bond donors, and 86 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;7,17-dioxa-2,12-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone;4-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione;5-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-2-benzofuran-1,3-dione;4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]-2-benzofuran-1,3-dione;5-[3-[[3-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]methyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfanyl-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)sulfanyl]phenyl]sulfonylphenyl]sulfanyl-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 158618563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).