[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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene

C127H126BrN5O31S — CID 91583514

IUPAC[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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene
SMILESCC(=O)C(C)(C)C.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.CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C33H34BrNO7.C31H31NO7.C30H29NO7.C20H13NO5.C7H7NO4S.C6H12O/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;1-13(11,12)7-4-2-6(3-5-7)8(9)10;1-5(7)6(2,3)4/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);2-5H,1H3;1-4H3
InChIKeyCLBWZABUELVISS-UHFFFAOYSA-N
MW2330.38 g/mol
LogP25.10
Rot. Bonds14

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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene

[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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene (PubChem CID 91583514) has the molecular formula C127H126BrN5O31S and a molecular weight of 2330.38 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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene.

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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene
PubChem CID91583514
Molecular FormulaC127H126BrN5O31S
Molecular Weight2330.38 g/mol
Exact Mass2327.73
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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene
SMILESCC(=O)C(C)(C)C.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.CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C33H34BrNO7.C31H31NO7.C30H29NO7.C20H13NO5.C7H7NO4S.C6H12O/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;1-13(11,12)7-4-2-6(3-5-7)8(9)10;1-5(7)6(2,3)4/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);2-5H,1H3;1-4H3
InChIKeyCLBWZABUELVISS-UHFFFAOYSA-N
XLogP25.10
TPSA513.79 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds14
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002330.38
LogP ≤ 525.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene with MolForge

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Related Compounds

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide
CID 142434408
N-(6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-5-yl)-5-methylsulfonyl-2-nitrobenzamide
CID 142434409
[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
[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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;methane;1-methylsulfonyl-4-nitrobenzene
CID 159830874

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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene?
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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene (CID 91583514) 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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene.
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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene?
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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene is CC(=O)C(C)(C)C.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.CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene?
The InChIKey is CLBWZABUELVISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BrNO7.C31H31NO7.C30H29NO7.C20H13NO5.C7H7NO4S.C6H12O/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;1-13(11,12)7-4-2-6(3-5-7)8(9)10;1-5(7)6(2,3)4/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);2-5H,1H3;1-4H3.
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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene?
[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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene has a molecular weight of 2330.38 g/mol, XLogP of 25.10, 14 rotatable bonds, 5 hydrogen bond donors, and 34 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;3,3-dimethylbutan-2-one;[6'-(2,2-dimethylpropanoyloxy)-5-(methylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate;1-methylsulfonyl-4-nitrobenzene is sourced from PubChem (CID 91583514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).