[5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C114H107BrN4O26 — CID 158993804

About [5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

[5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 158993804) has the molecular formula C114H107BrN4O26 and a molecular weight of 2029.02 g/mol. Its IUPAC name is [5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• PubChem CID: 158993804
• Molecular Formula: C114H107BrN4O26
• Molecular Weight: 2029.02 g/mol
• Exact Mass: 2026.64
• IUPAC Name: [5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2cc(N)ccc21.CN(CCBr)c1ccc2c(c1)C(=O)OC21c2ccc(OC(=O)C(C)(C)C)cc2Oc2cc(OC(=O)C(C)(C)C)ccc21.CNc1ccc2c(c1)C(=O)OC21c2ccc(OC(=O)C(C)(C)C)cc2Oc2cc(OC(=O)C(C)(C)C)ccc21.Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C33H34BrNO7.C31H31NO7.C30H29NO7.C20H13NO5/c1-31(2,3)29(37)39-20-9-12-24-26(17-20)41-27-18-21(40-30(38)32(4,5)6)10-13-25(27)33(24)23-11-8-19(35(7)15-14-34)16-22(23)28(36)42-33;1-29(2,3)27(34)36-18-9-12-22-24(15-18)38-25-16-19(37-28(35)30(4,5)6)10-13-23(25)31(22)21-11-8-17(32-7)14-20(21)26(33)39-31;1-28(2,3)26(33)35-17-8-11-21-23(14-17)37-24-15-18(36-27(34)29(4,5)6)9-12-22(24)30(21)20-10-7-16(31)13-19(20)25(32)38-30;21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h8-13,16-18H,14-15H2,1-7H3;8-16,32H,1-7H3;7-15H,31H2,1-6H3;1-9,22H,21H2,(H,24,25)
• InChIKey: JQMJPIPCVGMXHE-UHFFFAOYSA-N
• XLogP: 22.48
• TPSA: 419.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2029.02
LogP ≤ 5	22.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The IUPAC name of [5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 158993804) is [5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2cc(N)ccc21.CN(CCBr)c1ccc2c(c1)C(=O)OC21c2ccc(OC(=O)C(C)(C)C)cc2Oc2cc(OC(=O)C(C)(C)C)ccc21.CNc1ccc2c(c1)C(=O)OC21c2ccc(OC(=O)C(C)(C)C)cc2Oc2cc(OC(=O)C(C)(C)C)ccc21.Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of [5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The InChIKey is JQMJPIPCVGMXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BrNO7.C31H31NO7.C30H29NO7.C20H13NO5/c1-31(2,3)29(37)39-20-9-12-24-26(17-20)41-27-18-21(40-30(38)32(4,5)6)10-13-25(27)33(24)23-11-8-19(35(7)15-14-34)16-22(23)28(36)42-33;1-29(2,3)27(34)36-18-9-12-22-24(15-18)38-25-16-19(37-28(35)30(4,5)6)10-13-23(25)31(22)21-11-8-17(32-7)14-20(21)26(33)39-31;1-28(2,3)26(33)35-17-8-11-21-23(14-17)37-24-15-18(36-27(34)29(4,5)6)9-12-22(24)30(21)20-10-7-16(31)13-19(20)25(32)38-30;21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h8-13,16-18H,14-15H2,1-7H3;8-16,32H,1-7H3;7-15H,31H2,1-6H3;1-9,22H,21H2,(H,24,25).

What are the key properties of [5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

[5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 2029.02 g/mol, XLogP of 22.48, 12 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;[5-[2-bromoethyl(methyl)amino]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 158993804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).