butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C124H166B6O47 — CID 159018652

About butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 159018652) has the molecular formula C124H166B6O47 and a molecular weight of 2473.52 g/mol. Its IUPAC name is butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 159018652
• Molecular Formula: C124H166B6O47
• Molecular Weight: 2473.52 g/mol
• Exact Mass: 2473.12
• IUPAC Name: butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)C(CC)CC)c2OB1O.CCCC(=O)C[C@H]1Cc2cccc(C(=O)OC(C)OC(=O)OC(C)C)c2OB1O.CCCC(=O)C[C@H]1Cc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2OB1O.CCCC(=O)C[C@H]1Cc2cccc(C(=O)OC(C)OC(=O)OCC)c2OB1O.CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)OC3CCCCC3)c2OB1O.CCCCOC(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCC)C2
• InChI: InChI=1S/C23H31BO8.C22H29BO8.2C20H27BO8.C20H27BO7.C19H25BO8/c1-3-8-18(25)14-17-13-16-9-7-12-20(21(16)32-24(17)28)22(26)29-15(2)30-23(27)31-19-10-5-4-6-11-19;1-2-7-17(24)13-16-12-15-8-6-11-19(20(15)31-23(16)27)21(25)28-14-29-22(26)30-18-9-4-3-5-10-18;1-5-7-16(22)11-15-10-14-8-6-9-17(18(14)29-21(15)25)19(23)27-13(4)28-20(24)26-12(2)3;1-3-5-10-26-20(24)28-13-27-19(23)17-9-6-8-14-11-15(12-16(22)7-4-2)21(25)29-18(14)17;1-4-13(5-2)19(23)26-12-27-20(24)17-9-7-8-14-10-15(11-16(22)6-3)21(25)28-18(14)17;1-4-7-15(21)11-14-10-13-8-6-9-16(17(13)28-20(14)24)18(22)26-12(3)27-19(23)25-5-2/h7,9,12,15,17,19,28H,3-6,8,10-11,13-14H2,1-2H3;6,8,11,16,18,27H,2-5,7,9-10,12-14H2,1H3;6,8-9,12-13,15,25H,5,7,10-11H2,1-4H3;6,8-9,15,25H,3-5,7,10-13H2,1-2H3;7-9,13,15,25H,4-6,10-12H2,1-3H3;6,8-9,12,14,24H,4-5,7,10-11H2,1-3H3/t15?,17-;16-;13?,15-;2*15-;12?,14-/m111111/s1
• InChIKey: JTKHZWZRHSZXFJ-BUDKPGERSA-N
• XLogP: 20.49
• TPSA: 640.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 47
• Rotatable Bonds: 51
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2473.52
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	47

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 159018652) is butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)C(CC)CC)c2OB1O.CCCC(=O)C[C@H]1Cc2cccc(C(=O)OC(C)OC(=O)OC(C)C)c2OB1O.CCCC(=O)C[C@H]1Cc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2OB1O.CCCC(=O)C[C@H]1Cc2cccc(C(=O)OC(C)OC(=O)OCC)c2OB1O.CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)OC3CCCCC3)c2OB1O.CCCCOC(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCC)C2.

What is the InChIKey of butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is JTKHZWZRHSZXFJ-BUDKPGERSA-N. The full InChI is InChI=1S/C23H31BO8.C22H29BO8.2C20H27BO8.C20H27BO7.C19H25BO8/c1-3-8-18(25)14-17-13-16-9-7-12-20(21(16)32-24(17)28)22(26)29-15(2)30-23(27)31-19-10-5-4-6-11-19;1-2-7-17(24)13-16-12-15-8-6-11-19(20(15)31-23(16)27)21(25)28-14-29-22(26)30-18-9-4-3-5-10-18;1-5-7-16(22)11-15-10-14-8-6-9-17(18(14)29-21(15)25)19(23)27-13(4)28-20(24)26-12(2)3;1-3-5-10-26-20(24)28-13-27-19(23)17-9-6-8-14-11-15(12-16(22)7-4-2)21(25)29-18(14)17;1-4-13(5-2)19(23)26-12-27-20(24)17-9-7-8-14-10-15(11-16(22)6-3)21(25)28-18(14)17;1-4-7-15(21)11-14-10-13-8-6-9-16(17(13)28-20(14)24)18(22)26-12(3)27-19(23)25-5-2/h7,9,12,15,17,19,28H,3-6,8,10-11,13-14H2,1-2H3;6,8,11,16,18,27H,2-5,7,9-10,12-14H2,1H3;6,8-9,12-13,15,25H,5,7,10-11H2,1-4H3;6,8-9,15,25H,3-5,7,10-13H2,1-2H3;7-9,13,15,25H,4-6,10-12H2,1-3H3;6,8-9,12,14,24H,4-5,7,10-11H2,1-3H3/t15?,17-;16-;13?,15-;2*15-;12?,14-/m111111/s1.

What are the key properties of butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 2473.52 g/mol, XLogP of 20.49, 51 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for butoxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-ethoxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 159018652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).