1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one

C112H129B7N6O35S2 — CID 162103879

About 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one (PubChem CID 162103879) has the molecular formula C112H129B7N6O35S2 and a molecular weight of 2259.09 g/mol. Its IUPAC name is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one.

Molecular Properties

• Compound Name: 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one
• PubChem CID: 162103879
• Molecular Formula: C112H129B7N6O35S2
• Molecular Weight: 2259.09 g/mol
• Exact Mass: 2258.86
• IUPAC Name: 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one
• SMILES: C#CCCC(=O)C[C@H]1Cc2cccc(C(C)=O)c2OB1O.CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(C)=O)c2OB1O.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCN1C(=O)CCC1=O)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCS(N)(=O)=O)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCc1cncs1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CN1CCCC1=O)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CNC(N)=O)C2
• InChI: InChI=1S/C18H20BNO6.C17H20BNO5.C17H18BNO4S.C16H19BO5.C16H17BO4.C14H17BN2O5.C14H18BNO6S/c1-11(21)15-4-2-3-12-9-13(19(25)26-18(12)15)10-14(22)7-8-20-16(23)5-6-17(20)24;1-11(20)15-5-2-4-12-8-13(18(23)24-17(12)15)9-14(21)10-19-7-3-6-16(19)22;1-11(20)16-4-2-3-12-7-13(18(22)23-17(12)16)8-14(21)5-6-15-9-19-10-24-15;1-10(18)6-7-14(20)9-13-8-12-4-3-5-15(11(2)19)16(12)22-17(13)21;1-3-4-7-14(19)10-13-9-12-6-5-8-15(11(2)18)16(12)21-17(13)20;1-8(18)12-4-2-3-9-5-10(15(21)22-13(9)12)6-11(19)7-17-14(16)20;1-9(17)13-4-2-3-10-7-11(15(19)22-14(10)13)8-12(18)5-6-23(16,20)21/h2-4,13,25H,5-10H2,1H3;2,4-5,13,23H,3,6-10H2,1H3;2-4,9-10,13,22H,5-8H2,1H3;3-5,13,21H,6-9H2,1-2H3;1,5-6,8,13,20H,4,7,9-10H2,2H3;2-4,10,21H,5-7H2,1H3,(H3,16,17,20);2-4,11,19H,5-8H2,1H3,(H2,16,20,21)/t5*13-;10-;11-/m1111111/s1
• InChIKey: ZFGCJAKMUUOQPB-WOYYBGCSSA-N
• XLogP: 9.82
• TPSA: 648.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 39
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2259.09
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one?

The IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one (CID 162103879) is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one.

What is the SMILES notation for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one?

The canonical SMILES for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one is C#CCCC(=O)C[C@H]1Cc2cccc(C(C)=O)c2OB1O.CC(=O)CCC(=O)C[C@H]1Cc2cccc(C(C)=O)c2OB1O.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCN1C(=O)CCC1=O)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCS(N)(=O)=O)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCc1cncs1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CN1CCCC1=O)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CNC(N)=O)C2.

What is the InChIKey of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one?

The InChIKey is ZFGCJAKMUUOQPB-WOYYBGCSSA-N. The full InChI is InChI=1S/C18H20BNO6.C17H20BNO5.C17H18BNO4S.C16H19BO5.C16H17BO4.C14H17BN2O5.C14H18BNO6S/c1-11(21)15-4-2-3-12-9-13(19(25)26-18(12)15)10-14(22)7-8-20-16(23)5-6-17(20)24;1-11(20)15-5-2-4-12-8-13(18(23)24-17(12)15)9-14(21)10-19-7-3-6-16(19)22;1-11(20)16-4-2-3-12-7-13(18(22)23-17(12)16)8-14(21)5-6-15-9-19-10-24-15;1-10(18)6-7-14(20)9-13-8-12-4-3-5-15(11(2)19)16(12)22-17(13)21;1-3-4-7-14(19)10-13-9-12-6-5-8-15(11(2)18)16(12)21-17(13)20;1-8(18)12-4-2-3-9-5-10(15(21)22-13(9)12)6-11(19)7-17-14(16)20;1-9(17)13-4-2-3-10-7-11(15(19)22-14(10)13)8-12(18)5-6-23(16,20)21/h2-4,13,25H,5-10H2,1H3;2,4-5,13,23H,3,6-10H2,1H3;2-4,9-10,13,22H,5-8H2,1H3;3-5,13,21H,6-9H2,1-2H3;1,5-6,8,13,20H,4,7,9-10H2,2H3;2-4,10,21H,5-7H2,1H3,(H3,16,17,20);2-4,11,19H,5-8H2,1H3,(H2,16,20,21)/t5*13-;10-;11-/m1111111/s1.

What are the key properties of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one?

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one has a molecular weight of 2259.09 g/mol, XLogP of 9.82, 39 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hexane-2,5-dione;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]hex-5-yn-2-one;4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutane-1-sulfonamide;1-[4-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutyl]pyrrolidine-2,5-dione;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]pyrrolidin-2-one;[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]urea;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-(1,3-thiazol-5-yl)butan-2-one is sourced from PubChem (CID 162103879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).