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

C19H19BO6 — CID 159067001

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

ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 159067001) has the molecular formula C19H19BO6 and a molecular weight of 354.17 g/mol. Its IUPAC name is ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 159067001
• Molecular Formula: C19H19BO6
• Molecular Weight: 354.17 g/mol
• Exact Mass: 354.13
• IUPAC Name: ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccccc1O)C2
• InChI: InChI=1S/C19H19BO6/c1-2-25-19(23)15-8-5-6-12-10-13(20(24)26-18(12)15)11-17(22)14-7-3-4-9-16(14)21/h3-9,13,21,24H,2,10-11H2,1H3/t13-/m1/s1
• InChIKey: SMWCLALENNTGKN-CYBMUJFWSA-N
• XLogP: 2.63
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.17
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 159067001) is ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

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

The canonical SMILES for ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccccc1O)C2.

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

The InChIKey is SMWCLALENNTGKN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19BO6/c1-2-25-19(23)15-8-5-6-12-10-13(20(24)26-18(12)15)11-17(22)14-7-3-4-9-16(14)21/h3-9,13,21,24H,2,10-11H2,1H3/t13-/m1/s1.

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

ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 354.17 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 159067001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).