7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone

C139H50O53S — CID 160853709

About 7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone

7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone (PubChem CID 160853709) has the molecular formula C139H50O53S and a molecular weight of 2599.94 g/mol. Its IUPAC name is 7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone.

Molecular Properties

• Compound Name: 7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone
• PubChem CID: 160853709
• Molecular Formula: C139H50O53S
• Molecular Weight: 2599.94 g/mol
• Exact Mass: 2598.09
• IUPAC Name: 7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone
• SMILES: O=C(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C(c1cccc(C(=O)c2ccc3c(c2)C(=O)OC3=O)c1)c1ccc2c(c1)C(=O)OC2=O.O=C1c2cc3c(cc2Cc2cc4c(cc21)C(=O)OC4=O)C(=O)OC3=O.O=c1c2cc3c(=O)oc(=O)c3cc2oc2cc3c(=O)oc(=O)c3cc12.O=c1c2cc3c(=O)oc(=O)c3cc2sc2cc3c(=O)oc(=O)c3cc12
• InChI: InChI=1S/C29H14O9.C24H10O8.C18H6O7.C17H4O8.C17H4O7S.2C17H6O7/c30-25(15-1-5-17(6-2-15)35-19-9-11-21-23(13-19)28(33)37-26(21)31)16-3-7-18(8-4-16)36-20-10-12-22-24(14-20)29(34)38-27(22)32;25-19(13-4-6-15-17(9-13)23(29)31-21(15)27)11-2-1-3-12(8-11)20(26)14-5-7-16-18(10-14)24(30)32-22(16)28;19-14-8-4-12-10(15(20)24-17(12)22)2-6(8)1-7-3-11-13(5-9(7)14)18(23)25-16(11)21;18-13-9-1-5-7(16(21)24-14(5)19)3-11(9)23-12-4-8-6(2-10(12)13)15(20)25-17(8)22;18-13-9-1-5-7(16(21)23-14(5)19)3-11(9)25-12-4-8-6(2-10(12)13)15(20)24-17(8)22;2*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/h1-14H;1-10H;2-5H,1H2;2*1-4H;2*1-6H
• InChIKey: SJPBGTCTJSARBC-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 790.98 Ų
• H-Bond Acceptors: 54
• Rotatable Bonds: 14
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2599.94
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone?

The IUPAC name of 7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone (CID 160853709) is 7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone.

What is the SMILES notation for 7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone?

The canonical SMILES for 7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone is O=C(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O.O=C(c1cccc(C(=O)c2ccc3c(c2)C(=O)OC3=O)c1)c1ccc2c(c1)C(=O)OC2=O.O=C1c2cc3c(cc2Cc2cc4c(cc21)C(=O)OC4=O)C(=O)OC3=O.O=c1c2cc3c(=O)oc(=O)c3cc2oc2cc3c(=O)oc(=O)c3cc12.O=c1c2cc3c(=O)oc(=O)c3cc2sc2cc3c(=O)oc(=O)c3cc12.

What is the InChIKey of 7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone?

The InChIKey is SJPBGTCTJSARBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14O9.C24H10O8.C18H6O7.C17H4O8.C17H4O7S.2C17H6O7/c30-25(15-1-5-17(6-2-15)35-19-9-11-21-23(13-19)28(33)37-26(21)31)16-3-7-18(8-4-16)36-20-10-12-22-24(14-20)29(34)38-27(22)32;25-19(13-4-6-15-17(9-13)23(29)31-21(15)27)11-2-1-3-12(8-11)20(26)14-5-7-16-18(10-14)24(30)32-22(16)28;19-14-8-4-12-10(15(20)24-17(12)22)2-6(8)1-7-3-11-13(5-9(7)14)18(23)25-16(11)21;18-13-9-1-5-7(16(21)24-14(5)19)3-11(9)23-12-4-8-6(2-10(12)13)15(20)25-17(8)22;18-13-9-1-5-7(16(21)23-14(5)19)3-11(9)25-12-4-8-6(2-10(12)13)15(20)24-17(8)22;2*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/h1-14H;1-10H;2-5H,1H2;2*1-4H;2*1-6H.

What are the key properties of 7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone?

7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone has a molecular weight of 2599.94 g/mol, XLogP of 14.39, 14 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,6,8,16,18-pentone;7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone;bis(5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione);5-[3-(1,3-dioxo-2-benzofuran-5-carbonyl)benzoyl]-2-benzofuran-1,3-dione;5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzoyl]phenoxy]-2-benzofuran-1,3-dione;2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone is sourced from PubChem (CID 160853709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).