(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

C112H114ClN11O30S — CID 158752774

About (5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 158752774) has the molecular formula C112H114ClN11O30S and a molecular weight of 2161.71 g/mol. Its IUPAC name is (5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: (5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 158752774
• Molecular Formula: C112H114ClN11O30S
• Molecular Weight: 2161.71 g/mol
• Exact Mass: 2159.71
• IUPAC Name: (5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(c6cccs6)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(C)c1O.Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C33H38N4O6.C32H32O12S.C21H20ClNO5.C13H11N3O4.C13H13N3O3/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;1-13-6-14(7-20(37-2)25(13)33)23-15-8-18-19(41-12-40-18)9-16(15)28(17-10-38-30(36)24(17)23)43-32-27(35)26(34)29-21(42-32)11-39-31(44-29)22-4-3-5-45-22;1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;3-9,17,21,23-24,26-29,31-35H,10-12H2,1-2H3;2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1-3,8H,4-5,14H2,(H,15,17,18);1-3,10H,4-6,14H2,(H,15,17,18)/t33-;17-,21?,23+,24-,26?,27?,28+,29?,31?,32?;12?,17-;;/m001../s1
• InChIKey: INRNVKNBCFADHJ-IWBXIRKGSA-N
• XLogP: 10.15
• TPSA: 562.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 13
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2161.71
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of (5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 158752774) is (5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for (5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for (5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(c6cccs6)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(C)c1O.Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of (5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is INRNVKNBCFADHJ-IWBXIRKGSA-N. The full InChI is InChI=1S/C33H38N4O6.C32H32O12S.C21H20ClNO5.C13H11N3O4.C13H13N3O3/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;1-13-6-14(7-20(37-2)25(13)33)23-15-8-18-19(41-12-40-18)9-16(15)28(17-10-38-30(36)24(17)23)43-32-27(35)26(34)29-21(42-32)11-39-31(44-29)22-4-3-5-45-22;1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;3-9,17,21,23-24,26-29,31-35H,10-12H2,1-2H3;2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1-3,8H,4-5,14H2,(H,15,17,18);1-3,10H,4-6,14H2,(H,15,17,18)/t33-;17-,21?,23+,24-,26?,27?,28+,29?,31?,32?;12?,17-;;/m001../s1.

What are the key properties of (5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?

(5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 2161.71 g/mol, XLogP of 10.15, 13 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aR,8aR,9R)-5-[(7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(4-hydroxy-3-methoxy-5-methylphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 158752774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).