2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C24H27BO8 — CID 159588870

About 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 159588870) has the molecular formula C24H27BO8 and a molecular weight of 454.28 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 159588870
• Molecular Formula: C24H27BO8
• Molecular Weight: 454.28 g/mol
• Exact Mass: 454.18
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: COc1cccc(C(=O)C[C@H]2Cc3cccc(C(=O)OCOC(=O)C(C)(C)C)c3OB2O)c1
• InChI: InChI=1S/C24H27BO8/c1-24(2,3)23(28)32-14-31-22(27)19-10-6-8-16-11-17(25(29)33-21(16)19)13-20(26)15-7-5-9-18(12-15)30-4/h5-10,12,17,29H,11,13-14H2,1-4H3/t17-/m1/s1
• InChIKey: MJZBSMRROMLAMQ-QGZVFWFLSA-N
• XLogP: 3.46
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.28
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 159588870) is 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is COc1cccc(C(=O)C[C@H]2Cc3cccc(C(=O)OCOC(=O)C(C)(C)C)c3OB2O)c1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is MJZBSMRROMLAMQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27BO8/c1-24(2,3)23(28)32-14-31-22(27)19-10-6-8-16-11-17(25(29)33-21(16)19)13-20(26)15-7-5-9-18(12-15)30-4/h5-10,12,17,29H,11,13-14H2,1-4H3/t17-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 454.28 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 159588870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).