2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C34H44B2O14 — CID 159261727

About 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 159261727) has the molecular formula C34H44B2O14 and a molecular weight of 698.34 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 159261727
• Molecular Formula: C34H44B2O14
• Molecular Weight: 698.34 g/mol
• Exact Mass: 698.29
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: CCOC(=O)c1cc(OC)cc2c1OB(O)[C@@H](CC(C)=O)C2.COc1cc2c(c(C(=O)OCOC(=O)C(C)(C)C)c1)OB(O)[C@@H](CC(C)=O)C2
• InChI: InChI=1S/C19H25BO8.C15H19BO6/c1-11(21)6-13-7-12-8-14(25-5)9-15(16(12)28-20(13)24)17(22)26-10-27-18(23)19(2,3)4;1-4-21-15(18)13-8-12(20-3)7-10-6-11(5-9(2)17)16(19)22-14(10)13/h8-9,13,24H,6-7,10H2,1-5H3;7-8,11,19H,4-6H2,1-3H3/t13-;11-/m00/s1
• InChIKey: KWPBFGPDDWOLHE-DMGMNCNXSA-N
• XLogP: 3.80
• TPSA: 190.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.34
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 159261727) is 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCOC(=O)c1cc(OC)cc2c1OB(O)[C@@H](CC(C)=O)C2.COc1cc2c(c(C(=O)OCOC(=O)C(C)(C)C)c1)OB(O)[C@@H](CC(C)=O)C2.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is KWPBFGPDDWOLHE-DMGMNCNXSA-N. The full InChI is InChI=1S/C19H25BO8.C15H19BO6/c1-11(21)6-13-7-12-8-14(25-5)9-15(16(12)28-20(13)24)17(22)26-10-27-18(23)19(2,3)4;1-4-21-15(18)13-8-12(20-3)7-10-6-11(5-9(2)17)16(19)22-14(10)13/h8-9,13,24H,6-7,10H2,1-5H3;7-8,11,19H,4-6H2,1-3H3/t13-;11-/m00/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 698.34 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 159261727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).