1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate

C91H117Br2N5O24 — CID 161017381

About 1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate

1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate (PubChem CID 161017381) has the molecular formula C91H117Br2N5O24 and a molecular weight of 1824.76 g/mol. Its IUPAC name is 1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate.

Molecular Properties

• Compound Name: 1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate
• PubChem CID: 161017381
• Molecular Formula: C91H117Br2N5O24
• Molecular Weight: 1824.76 g/mol
• Exact Mass: 1821.65
• IUPAC Name: 1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate
• SMILES: CC(=O)c1c(O)cccc1Br.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1c(Br)cccc1O2.COC(=O)c1cccc2c1C(=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.COC(=O)c1cccc2c1C(O)CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.COC(=O)c1cccc2c1CCC1(CCNCC1)O2
• InChI: InChI=1S/C20H27NO6.C20H25NO6.C18H22BrNO4.C15H19NO3.C10H17NO3.C8H7BrO2/c2*1-19(2,3)27-18(24)21-10-8-20(9-11-21)12-14(22)16-13(17(23)25-4)6-5-7-15(16)26-20;1-17(2,3)24-16(22)20-9-7-18(8-10-20)11-13(21)15-12(19)5-4-6-14(15)23-18;1-18-14(17)12-3-2-4-13-11(12)5-6-15(19-13)7-9-16-10-8-15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-5(10)8-6(9)3-2-4-7(8)11/h5-7,14,22H,8-12H2,1-4H3;5-7H,8-12H2,1-4H3;4-6H,7-11H2,1-3H3;2-4,16H,5-10H2,1H3;4-7H2,1-3H3;2-4,11H,1H3
• InChIKey: TXXBMLNVZATRHE-UHFFFAOYSA-N
• XLogP: 16.32
• TPSA: 354.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 4
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1824.76
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate?

The IUPAC name of 1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate (CID 161017381) is 1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate.

What is the SMILES notation for 1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate?

The canonical SMILES for 1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate is CC(=O)c1c(O)cccc1Br.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1c(Br)cccc1O2.COC(=O)c1cccc2c1C(=O)CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.COC(=O)c1cccc2c1C(O)CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.COC(=O)c1cccc2c1CCC1(CCNCC1)O2.

What is the InChIKey of 1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate?

The InChIKey is TXXBMLNVZATRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6.C20H25NO6.C18H22BrNO4.C15H19NO3.C10H17NO3.C8H7BrO2/c2*1-19(2,3)27-18(24)21-10-8-20(9-11-21)12-14(22)16-13(17(23)25-4)6-5-7-15(16)26-20;1-17(2,3)24-16(22)20-9-7-18(8-10-20)11-13(21)15-12(19)5-4-6-14(15)23-18;1-18-14(17)12-3-2-4-13-11(12)5-6-15(19-13)7-9-16-10-8-15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-5(10)8-6(9)3-2-4-7(8)11/h5-7,14,22H,8-12H2,1-4H3;5-7H,8-12H2,1-4H3;4-6H,7-11H2,1-3H3;2-4,16H,5-10H2,1H3;4-7H2,1-3H3;2-4,11H,1H3.

What are the key properties of 1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate?

1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate has a molecular weight of 1824.76 g/mol, XLogP of 16.32, 4 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromo-6-hydroxyphenyl)ethanone;tert-butyl 5-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 5-O-methyl 4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1',5-dicarboxylate;1-O'-tert-butyl 5-O-methyl 4-oxospiro[3H-chromene-2,4'-piperidine]-1',5-dicarboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methyl spiro[3,4-dihydrochromene-2,4'-piperidine]-5-carboxylate is sourced from PubChem (CID 161017381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).