acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C19H23BO8 — CID 157245149

IUPACacetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(=O)CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(C)=O)c2OB1O
InChIInChI=1S/C19H23BO8/c1-12(21)5-3-7-16(23)10-15-9-14-6-4-8-17(18(14)28-20(15)25)19(24)27-11-26-13(2)22/h4,6,8,15,25H,3,5,7,9-11H2,1-2H3/t15-/m1/s1
InChIKeyZBBRZYQDLWPFKG-OAHLLOKOSA-N
MW390.20 g/mol
LogP1.87
Rot. Bonds9

About acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 157245149) has the molecular formula C19H23BO8 and a molecular weight of 390.20 g/mol. Its IUPAC name is acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID157245149
Molecular FormulaC19H23BO8
Molecular Weight390.20 g/mol
Exact Mass390.15
IUPAC Nameacetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCC(=O)CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(C)=O)c2OB1O
InChIInChI=1S/C19H23BO8/c1-12(21)5-3-7-16(23)10-15-9-14-6-4-8-17(18(14)28-20(15)25)19(24)27-11-26-13(2)22/h4,6,8,15,25H,3,5,7,9-11H2,1-2H3/t15-/m1/s1
InChIKeyZBBRZYQDLWPFKG-OAHLLOKOSA-N
XLogP1.87
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147898063
butoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147064148
butanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158865552
butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148551959
ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 153250635
methyl (3R)-2-hydroxy-3-(2-oxoheptyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157173975
benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157155038
butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158011519
(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157433853
ethyl (3R)-3-(3-cyclohexyl-2-oxopropyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159529300
ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159067001
(1,3-dioxoisoindol-2-yl)methyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 160961629

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 157245149) is acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC(=O)CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(C)=O)c2OB1O.
What is the InChIKey of acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is ZBBRZYQDLWPFKG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23BO8/c1-12(21)5-3-7-16(23)10-15-9-14-6-4-8-17(18(14)28-20(15)25)19(24)27-11-26-13(2)22/h4,6,8,15,25H,3,5,7,9-11H2,1-2H3/t15-/m1/s1.
What are the key properties of acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 390.20 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 157245149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).