2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C123H178B6O30 — CID 158879356

About 2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 158879356) has the molecular formula C123H178B6O30 and a molecular weight of 2201.62 g/mol. Its IUPAC name is 2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: 2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 158879356
• Molecular Formula: C123H178B6O30
• Molecular Weight: 2201.62 g/mol
• Exact Mass: 2201.30
• IUPAC Name: 2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCC(CC)CC)c2OB1O.CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCCC(C)(C)C)c2OB1O.CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCCC3CCCCC3)c2OB1O.CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCCCC(C)C)c2OB1O.CCCCCCCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCC)C2.CCCCCCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCC)C2
• InChI: InChI=1S/C22H31BO5.C21H31BO5.4C20H29BO5/c1-2-7-19(24)15-18-14-17-10-6-11-20(21(17)28-23(18)26)22(25)27-13-12-16-8-4-3-5-9-16;1-3-5-6-7-8-13-26-21(24)19-12-9-11-16-14-17(15-18(23)10-4-2)22(25)27-20(16)19;1-5-7-16(22)13-15-12-14-8-6-9-17(18(14)26-21(15)24)19(23)25-11-10-20(2,3)4;1-4-7-17(22)13-16-12-15-9-5-10-18(19(15)26-21(16)24)20(23)25-11-6-8-14(2)3;1-4-8-17(22)12-16-11-15-9-7-10-18(19(15)26-21(16)24)20(23)25-13-14(5-2)6-3;1-3-5-6-7-12-25-20(23)18-11-8-10-15-13-16(14-17(22)9-4-2)21(24)26-19(15)18/h6,10-11,16,18,26H,2-5,7-9,12-15H2,1H3;9,11-12,17,25H,3-8,10,13-15H2,1-2H3;6,8-9,15,24H,5,7,10-13H2,1-4H3;5,9-10,14,16,24H,4,6-8,11-13H2,1-3H3;7,9-10,14,16,24H,4-6,8,11-13H2,1-3H3;8,10-11,16,24H,3-7,9,12-14H2,1-2H3/t18-;17-;15-;3*16-/m111111/s1
• InChIKey: JCVNTXVEKBQXOT-NSXQYYEGSA-N
• XLogP: 24.16
• TPSA: 436.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 54
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.62
LogP ≤ 5	24.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of 2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 158879356) is 2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for 2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for 2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCC(CC)CC)c2OB1O.CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCCC(C)(C)C)c2OB1O.CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCCC3CCCCC3)c2OB1O.CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCCCC(C)C)c2OB1O.CCCCCCCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCC)C2.CCCCCCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCC)C2.

What is the InChIKey of 2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is JCVNTXVEKBQXOT-NSXQYYEGSA-N. The full InChI is InChI=1S/C22H31BO5.C21H31BO5.4C20H29BO5/c1-2-7-19(24)15-18-14-17-10-6-11-20(21(17)28-23(18)26)22(25)27-13-12-16-8-4-3-5-9-16;1-3-5-6-7-8-13-26-21(24)19-12-9-11-16-14-17(15-18(23)10-4-2)22(25)27-20(16)19;1-5-7-16(22)13-15-12-14-8-6-9-17(18(14)26-21(15)24)19(23)25-11-10-20(2,3)4;1-4-7-17(22)13-16-12-15-9-5-10-18(19(15)26-21(16)24)20(23)25-11-6-8-14(2)3;1-4-8-17(22)12-16-11-15-9-7-10-18(19(15)26-21(16)24)20(23)25-13-14(5-2)6-3;1-3-5-6-7-12-25-20(23)18-11-8-10-15-13-16(14-17(22)9-4-2)21(24)26-19(15)18/h6,10-11,16,18,26H,2-5,7-9,12-15H2,1H3;9,11-12,17,25H,3-8,10,13-15H2,1-2H3;6,8-9,15,24H,5,7,10-13H2,1-4H3;5,9-10,14,16,24H,4,6-8,11-13H2,1-3H3;7,9-10,14,16,24H,4-6,8,11-13H2,1-3H3;8,10-11,16,24H,3-7,9,12-14H2,1-2H3/t18-;17-;15-;3*16-/m111111/s1.

What are the key properties of 2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 2201.62 g/mol, XLogP of 24.16, 54 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexylethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;3,3-dimethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;heptyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;hexyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;4-methylpentyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 158879356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).