benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C23H21BO7 — CID 157155038

IUPACbenzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESC#CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccccc3)c2OB1O
InChIInChI=1S/C23H21BO7/c1-2-3-11-19(25)14-18-13-17-10-7-12-20(21(17)31-24(18)28)23(27)30-15-29-22(26)16-8-5-4-6-9-16/h1,4-10,12,18,28H,3,11,13-15H2/t18-/m1/s1
InChIKeyALSAQBMSXFVZSS-GOSISDBHSA-N
MW420.23 g/mol
LogP2.82
Rot. Bonds8

About benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 157155038) has the molecular formula C23H21BO7 and a molecular weight of 420.23 g/mol. Its IUPAC name is benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Namebenzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID157155038
Molecular FormulaC23H21BO7
Molecular Weight420.23 g/mol
Exact Mass420.14
IUPAC Namebenzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESC#CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccccc3)c2OB1O
InChIInChI=1S/C23H21BO7/c1-2-3-11-19(25)14-18-13-17-10-7-12-20(21(17)31-24(18)28)23(27)30-15-29-22(26)16-8-5-4-6-9-16/h1,4-10,12,18,28H,3,11,13-15H2/t18-/m1/s1
InChIKeyALSAQBMSXFVZSS-GOSISDBHSA-N
XLogP2.82
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158011519
1-propan-2-yloxycarbonyloxyethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148629160
acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157245149
butanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158865552
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-(pent-4-ynoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739704
acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147898063
butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148551959
butoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147064148
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437
benzoyloxymethyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925453
benzoyloxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexanecarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(2-cyclohexylacetyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;cyclohexylmethoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;[(3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl piperidine-1-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(4-cyano-2-oxobutyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;(4-methylbenzoyl)oxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 160533026
ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 153250635

Frequently Asked Questions

What is the IUPAC name of benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 157155038) is benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is C#CCCC(=O)C[C@H]1Cc2cccc(C(=O)OCOC(=O)c3ccccc3)c2OB1O.
What is the InChIKey of benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is ALSAQBMSXFVZSS-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21BO7/c1-2-3-11-19(25)14-18-13-17-10-7-12-20(21(17)31-24(18)28)23(27)30-15-29-22(26)16-8-5-4-6-9-16/h1,4-10,12,18,28H,3,11,13-15H2/t18-/m1/s1.
What are the key properties of benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 420.23 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 157155038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).