2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C19H25BO8 — CID 158495132

About 2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 158495132) has the molecular formula C19H25BO8 and a molecular weight of 392.21 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 158495132
• Molecular Formula: C19H25BO8
• Molecular Weight: 392.21 g/mol
• Exact Mass: 392.16
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: CCC(=O)C[C@H]1Cc2cc(O)cc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O
• InChI: InChI=1S/C19H25BO8/c1-5-13(21)8-12-6-11-7-14(22)9-15(16(11)28-20(12)25)17(23)26-10-27-18(24)19(2,3)4/h7,9,12,22,25H,5-6,8,10H2,1-4H3/t12-/m1/s1
• InChIKey: IVXHUNGGHUFCFM-GFCCVEGCSA-N
• XLogP: 2.25
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.21
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
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)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 158495132) is 2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCC(=O)C[C@H]1Cc2cc(O)cc(C(=O)OCOC(=O)C(C)(C)C)c2OB1O.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is IVXHUNGGHUFCFM-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H25BO8/c1-5-13(21)8-12-6-11-7-14(22)9-15(16(11)28-20(12)25)17(23)26-10-27-18(24)19(2,3)4/h7,9,12,22,25H,5-6,8,10H2,1-4H3/t12-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 392.21 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 158495132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).