ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate

C20H21BO6S — CID 162666572

IUPACethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C20H21BO6S/c1-2-26-19(23)10-16(22)12-28-17-7-5-13(6-8-17)20(24)14-3-4-15-11-27-21(25)18(15)9-14/h3-9,20,24-25H,2,10-12H2,1H3
InChIKeyQCNUXNRVNFPFPJ-UHFFFAOYSA-N
MW400.26 g/mol
LogP1.60
Rot. Bonds8

About ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate

ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate (PubChem CID 162666572) has the molecular formula C20H21BO6S and a molecular weight of 400.26 g/mol. Its IUPAC name is ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate
PubChem CID162666572
Molecular FormulaC20H21BO6S
Molecular Weight400.26 g/mol
Exact Mass400.12
IUPAC Nameethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C20H21BO6S/c1-2-26-19(23)10-16(22)12-28-17-7-5-13(6-8-17)20(24)14-3-4-15-11-27-21(25)18(15)9-14/h3-9,20,24-25H,2,10-12H2,1H3
InChIKeyQCNUXNRVNFPFPJ-UHFFFAOYSA-N
XLogP1.60
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate (CID 162666572) is ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate is CCOC(=O)CC(=O)CSc1ccc(C(O)c2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate?
The InChIKey is QCNUXNRVNFPFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BO6S/c1-2-26-19(23)10-16(22)12-28-17-7-5-13(6-8-17)20(24)14-3-4-15-11-27-21(25)18(15)9-14/h3-9,20,24-25H,2,10-12H2,1H3.
What are the key properties of ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate?
ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate has a molecular weight of 400.26 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 162666572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).