9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid

C61H66Br3NO14 — CID 158193036

About 9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid

9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid (PubChem CID 158193036) has the molecular formula C61H66Br3NO14 and a molecular weight of 1276.90 g/mol. Its IUPAC name is 9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
• PubChem CID: 158193036
• Molecular Formula: C61H66Br3NO14
• Molecular Weight: 1276.90 g/mol
• Exact Mass: 1273.20
• IUPAC Name: 9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
• SMILES: C[C@H]1CC[C@@H](C(=O)O)C1C(=O)OC(C)(C)C.C[C@H]1CC[C@@H](C(=O)OCC(=O)c2ccc3c(c2)COc2cc4c(cc2-3)CCC(Br)C4=O)N1C(=O)OC(C)(C)C.O=C(CBr)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(Br)C3=O
• InChI: InChI=1S/C30H32BrNO7.C19H14Br2O3.C12H20O4/c1-16-5-10-24(32(16)29(36)39-30(2,3)4)28(35)38-15-25(33)18-6-8-20-19(11-18)14-37-26-13-21-17(12-22(20)26)7-9-23(31)27(21)34;20-8-17(22)11-1-3-13-12(5-11)9-24-18-7-14-10(6-15(13)18)2-4-16(21)19(14)23;1-7-5-6-8(10(13)14)9(7)11(15)16-12(2,3)4/h6,8,11-13,16,23-24H,5,7,9-10,14-15H2,1-4H3;1,3,5-7,16H,2,4,8-9H2;7-9H,5-6H2,1-4H3,(H,13,14)/t16-,23?,24-;;7-,8+,9?/m0.0/s1
• InChIKey: FZZPSROKOXRMBH-OHNZPOPYSA-N
• XLogP: 12.44
• TPSA: 206.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.90
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid (CID 158193036) is 9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid is C[C@H]1CC[C@@H](C(=O)O)C1C(=O)OC(C)(C)C.C[C@H]1CC[C@@H](C(=O)OCC(=O)c2ccc3c(c2)COc2cc4c(cc2-3)CCC(Br)C4=O)N1C(=O)OC(C)(C)C.O=C(CBr)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(Br)C3=O.

What is the InChIKey of 9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid?

The InChIKey is FZZPSROKOXRMBH-OHNZPOPYSA-N. The full InChI is InChI=1S/C30H32BrNO7.C19H14Br2O3.C12H20O4/c1-16-5-10-24(32(16)29(36)39-30(2,3)4)28(35)38-15-25(33)18-6-8-20-19(11-18)14-37-26-13-21-17(12-22(20)26)7-9-23(31)27(21)34;20-8-17(22)11-1-3-13-12(5-11)9-24-18-7-14-10(6-15(13)18)2-4-16(21)19(14)23;1-7-5-6-8(10(13)14)9(7)11(15)16-12(2,3)4/h6,8,11-13,16,23-24H,5,7,9-10,14-15H2,1-4H3;1,3,5-7,16H,2,4,8-9H2;7-9H,5-6H2,1-4H3,(H,13,14)/t16-,23?,24-;;7-,8+,9?/m0.0/s1.

What are the key properties of 9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid?

9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 1276.90 g/mol, XLogP of 12.44, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-3-(2-bromoacetyl)-5,9,10,11-tetrahydronaphtho[7,6-c]isochromen-8-one;2-O-[2-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate;cis-(1R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 158193036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).