[1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid

C120H169N7O49P6 — CID 161200193

About [1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid

[1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid (PubChem CID 161200193) has the molecular formula C120H169N7O49P6 and a molecular weight of 2679.52 g/mol. Its IUPAC name is [1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid.

Molecular Properties

• Compound Name: [1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid
• PubChem CID: 161200193
• Molecular Formula: C120H169N7O49P6
• Molecular Weight: 2679.52 g/mol
• Exact Mass: 2677.94
• IUPAC Name: [1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid
• SMILES: C=C(C)C(=C)OCCCN1C(=O)C2C3C=CC(COCCCCCCCCCCCOP(=O)(O)O)(O3)C2C1=O.C=C(C)C(=O)NCCN1C(=O)C2C3C=CC(CCP(=O)(O)O)(O3)C2C1=O.C=C(C)C(=O)OCC12C=CC(O1)C1C(=O)N(CCCCCCCCCCOP(=O)(O)O)C(=O)C12.C=C(C)C(=O)OCC12C=CC(O1)C1C(=O)N(CCCCCCCCCP(=O)(O)O)C(=O)C12.C=C(C)C(=O)OCCN1C(=O)C2C3C=CC(CCP(=O)(O)O)(O3)C2C1=O.C=CC(=O)OCC12C=CC(O1)C1C(=O)N(CCCP(=O)(O)O)C(=O)C12
• InChI: InChI=1S/C28H44NO9P.C23H34NO9P.C22H32NO8P.C16H21N2O7P.C16H20NO8P.C15H18NO8P/c1-21(2)22(3)36-18-13-16-29-26(30)24-23-14-15-28(38-23,25(24)27(29)31)20-35-17-11-9-7-5-4-6-8-10-12-19-37-39(32,33)34;1-16(2)22(27)31-15-23-12-11-17(33-23)18-19(23)21(26)24(20(18)25)13-9-7-5-3-4-6-8-10-14-32-34(28,29)30;1-15(2)21(26)30-14-22-11-10-16(31-22)17-18(22)20(25)23(19(17)24)12-8-6-4-3-5-7-9-13-32(27,28)29;1-9(2)13(19)17-6-7-18-14(20)11-10-3-4-16(25-10,12(11)15(18)21)5-8-26(22,23)24;1-9(2)15(20)24-7-6-17-13(18)11-10-3-4-16(25-10,12(11)14(17)19)5-8-26(21,22)23;1-2-10(17)23-8-15-5-4-9(24-15)11-12(15)14(19)16(13(11)18)6-3-7-25(20,21)22/h14-15,23-25H,1,3-13,16-20H2,2H3,(H2,32,33,34);11-12,17-19H,1,3-10,13-15H2,2H3,(H2,28,29,30);10-11,16-18H,1,3-9,12-14H2,2H3,(H2,27,28,29);3-4,10-12H,1,5-8H2,2H3,(H,17,19)(H2,22,23,24);3-4,10-12H,1,5-8H2,2H3,(H2,21,22,23);2,4-5,9,11-12H,1,3,6-8H2,(H2,20,21,22)
• InChIKey: UUWIEQSUEFGBJG-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 796.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 37
• Rotatable Bonds: 70
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2679.52
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid?

The IUPAC name of [1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid (CID 161200193) is [1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid.

What is the SMILES notation for [1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid?

The canonical SMILES for [1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid is C=C(C)C(=C)OCCCN1C(=O)C2C3C=CC(COCCCCCCCCCCCOP(=O)(O)O)(O3)C2C1=O.C=C(C)C(=O)NCCN1C(=O)C2C3C=CC(CCP(=O)(O)O)(O3)C2C1=O.C=C(C)C(=O)OCC12C=CC(O1)C1C(=O)N(CCCCCCCCCCOP(=O)(O)O)C(=O)C12.C=C(C)C(=O)OCC12C=CC(O1)C1C(=O)N(CCCCCCCCCP(=O)(O)O)C(=O)C12.C=C(C)C(=O)OCCN1C(=O)C2C3C=CC(CCP(=O)(O)O)(O3)C2C1=O.C=CC(=O)OCC12C=CC(O1)C1C(=O)N(CCCP(=O)(O)O)C(=O)C12.

What is the InChIKey of [1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid?

The InChIKey is UUWIEQSUEFGBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44NO9P.C23H34NO9P.C22H32NO8P.C16H21N2O7P.C16H20NO8P.C15H18NO8P/c1-21(2)22(3)36-18-13-16-29-26(30)24-23-14-15-28(38-23,25(24)27(29)31)20-35-17-11-9-7-5-4-6-8-10-12-19-37-39(32,33)34;1-16(2)22(27)31-15-23-12-11-17(33-23)18-19(23)21(26)24(20(18)25)13-9-7-5-3-4-6-8-10-14-32-34(28,29)30;1-15(2)21(26)30-14-22-11-10-16(31-22)17-18(22)20(25)23(19(17)24)12-8-6-4-3-5-7-9-13-32(27,28)29;1-9(2)13(19)17-6-7-18-14(20)11-10-3-4-16(25-10,12(11)15(18)21)5-8-26(22,23)24;1-9(2)15(20)24-7-6-17-13(18)11-10-3-4-16(25-10,12(11)14(17)19)5-8-26(21,22)23;1-2-10(17)23-8-15-5-4-9(24-15)11-12(15)14(19)16(13(11)18)6-3-7-25(20,21)22/h14-15,23-25H,1,3-13,16-20H2,2H3,(H2,32,33,34);11-12,17-19H,1,3-10,13-15H2,2H3,(H2,28,29,30);10-11,16-18H,1,3-9,12-14H2,2H3,(H2,27,28,29);3-4,10-12H,1,5-8H2,2H3,(H,17,19)(H2,22,23,24);3-4,10-12H,1,5-8H2,2H3,(H2,21,22,23);2,4-5,9,11-12H,1,3,6-8H2,(H2,20,21,22).

What are the key properties of [1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid?

[1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid has a molecular weight of 2679.52 g/mol, XLogP of 8.52, 70 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid is sourced from PubChem (CID 161200193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).