1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C112H132B6O43 — CID 158272737

About 1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 158272737) has the molecular formula C112H132B6O43 and a molecular weight of 2231.12 g/mol. Its IUPAC name is 1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: 1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 158272737
• Molecular Formula: C112H132B6O43
• Molecular Weight: 2231.12 g/mol
• Exact Mass: 2230.87
• IUPAC Name: 1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: C=C1OC(OC(=O)c2cccc3c2OB(O)[C@@H](CC(C)=O)C3)c2ccccc21.CC(=O)C[C@H]1Cc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2OB1O.CC(=O)C[C@H]1Cc2cccc(C(=O)OC(C)OC(C)=O)c2OB1O.CC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)OC3CCCCC3)c2OB1O.CC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(C)=O)c2OB1O.CCC(CC)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(C)=O)C2
• InChI: InChI=1S/C21H27BO8.C21H19BO6.C20H25BO8.C19H25BO7.C16H19BO7.C15H17BO7/c1-13(23)11-16-12-15-7-6-10-18(19(15)30-22(16)26)20(24)27-14(2)28-21(25)29-17-8-4-3-5-9-17;1-12(23)10-15-11-14-6-5-9-18(19(14)28-22(15)25)20(24)27-21-17-8-4-3-7-16(17)13(2)26-21;1-13(22)10-15-11-14-6-5-9-17(18(14)29-21(15)25)19(23)26-12-27-20(24)28-16-7-3-2-4-8-16;1-4-13(5-2)18(22)25-11-26-19(23)16-8-6-7-14-10-15(9-12(3)21)20(24)27-17(14)16;1-9(18)7-13-8-12-5-4-6-14(15(12)24-17(13)21)16(20)23-11(3)22-10(2)19;1-9(17)6-12-7-11-4-3-5-13(14(11)23-16(12)20)15(19)22-8-21-10(2)18/h6-7,10,14,16-17,26H,3-5,8-9,11-12H2,1-2H3;3-9,15,21,25H,2,10-11H2,1H3;5-6,9,15-16,25H,2-4,7-8,10-12H2,1H3;6-8,13,15,24H,4-5,9-11H2,1-3H3;4-6,11,13,21H,7-8H2,1-3H3;3-5,12,20H,6-8H2,1-2H3/t14?,16-;15-,21?;2*15-;11?,13-;12-/m000000/s1
• InChIKey: GJFYXIXRVOBHPY-JFBYHXOLSA-N
• XLogP: 14.99
• TPSA: 596.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 43
• Rotatable Bonds: 34
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2231.12
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of 1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 158272737) is 1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for 1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for 1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is C=C1OC(OC(=O)c2cccc3c2OB(O)[C@@H](CC(C)=O)C3)c2ccccc21.CC(=O)C[C@H]1Cc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2OB1O.CC(=O)C[C@H]1Cc2cccc(C(=O)OC(C)OC(C)=O)c2OB1O.CC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)OC3CCCCC3)c2OB1O.CC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(C)=O)c2OB1O.CCC(CC)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](CC(C)=O)C2.

What is the InChIKey of 1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is GJFYXIXRVOBHPY-JFBYHXOLSA-N. The full InChI is InChI=1S/C21H27BO8.C21H19BO6.C20H25BO8.C19H25BO7.C16H19BO7.C15H17BO7/c1-13(23)11-16-12-15-7-6-10-18(19(15)30-22(16)26)20(24)27-14(2)28-21(25)29-17-8-4-3-5-9-17;1-12(23)10-15-11-14-6-5-9-18(19(14)28-22(15)25)20(24)27-21-17-8-4-3-7-16(17)13(2)26-21;1-13(22)10-15-11-14-6-5-9-17(18(14)29-21(15)25)19(23)26-12-27-20(24)28-16-7-3-2-4-8-16;1-4-13(5-2)18(22)25-11-26-19(23)16-8-6-7-14-10-15(9-12(3)21)20(24)27-17(14)16;1-9(18)7-13-8-12-5-4-6-14(15(12)24-17(13)21)16(20)23-11(3)22-10(2)19;1-9(17)6-12-7-11-4-3-5-13(14(11)23-16(12)20)15(19)22-8-21-10(2)18/h6-7,10,14,16-17,26H,3-5,8-9,11-12H2,1-2H3;3-9,15,21,25H,2,10-11H2,1H3;5-6,9,15-16,25H,2-4,7-8,10-12H2,1H3;6-8,13,15,24H,4-5,9-11H2,1-3H3;4-6,11,13,21H,7-8H2,1-3H3;3-5,12,20H,6-8H2,1-2H3/t14?,16-;15-,21?;2*15-;11?,13-;12-/m000000/s1.

What are the key properties of 1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 2231.12 g/mol, XLogP of 14.99, 34 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;1-cyclohexyloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexyloxycarbonyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(3-methylidene-1H-2-benzofuran-1-yl) (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 158272737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).