ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate

C11H13BO5 — CID 129406657

IUPACethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1OB(O)c2cc(O)ccc21
InChIInChI=1S/C11H13BO5/c1-2-16-11(14)6-10-8-4-3-7(13)5-9(8)12(15)17-10/h3-5,10,13,15H,2,6H2,1H3/t10-/m0/s1
InChIKeyWFKZCLDJMJBLTL-JTQLQIEISA-N
MW236.03 g/mol
LogP0.10
Rot. Bonds3

About ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate

ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate (PubChem CID 129406657) has the molecular formula C11H13BO5 and a molecular weight of 236.03 g/mol. Its IUPAC name is ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate
PubChem CID129406657
Molecular FormulaC11H13BO5
Molecular Weight236.03 g/mol
Exact Mass236.09
IUPAC Nameethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1OB(O)c2cc(O)ccc21
InChIInChI=1S/C11H13BO5/c1-2-16-11(14)6-10-8-4-3-7(13)5-9(8)12(15)17-10/h3-5,10,13,15H,2,6H2,1H3/t10-/m0/s1
InChIKeyWFKZCLDJMJBLTL-JTQLQIEISA-N
XLogP0.10
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.03
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate (CID 129406657) is ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate is CCOC(=O)C[C@@H]1OB(O)c2cc(O)ccc21.
What is the InChIKey of ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate?
The InChIKey is WFKZCLDJMJBLTL-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13BO5/c1-2-16-11(14)6-10-8-4-3-7(13)5-9(8)12(15)17-10/h3-5,10,13,15H,2,6H2,1H3/t10-/m0/s1.
What are the key properties of ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate?
ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate has a molecular weight of 236.03 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-1,6-dihydroxy-3H-2,1-benzoxaborol-3-yl]acetate is sourced from PubChem (CID 129406657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).