1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one

C22H21BO4 — CID 157337317

IUPAC1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cc1ccc3c(c1)CC=C3)C2
InChIInChI=1S/C22H21BO4/c1-14(24)21-7-3-6-18-12-19(23(26)27-22(18)21)13-20(25)11-15-8-9-16-4-2-5-17(16)10-15/h2-4,6-10,19,26H,5,11-13H2,1H3/t19-/m1/s1
InChIKeyMQXSFMAJZJOPJZ-LJQANCHMSA-N
MW360.22 g/mol
LogP3.45
Rot. Bonds5

About 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one (PubChem CID 157337317) has the molecular formula C22H21BO4 and a molecular weight of 360.22 g/mol. Its IUPAC name is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one.

Molecular Properties

Compound Name1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one
PubChem CID157337317
Molecular FormulaC22H21BO4
Molecular Weight360.22 g/mol
Exact Mass360.15
IUPAC Name1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cc1ccc3c(c1)CC=C3)C2
InChIInChI=1S/C22H21BO4/c1-14(24)21-7-3-6-18-12-19(23(26)27-22(18)21)13-20(25)11-15-8-9-16-4-2-5-17(16)10-15/h2-4,6-10,19,26H,5,11-13H2,1H3/t19-/m1/s1
InChIKeyMQXSFMAJZJOPJZ-LJQANCHMSA-N
XLogP3.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-5-[(diaminomethylideneamino)methyl]phenyl]propanimidamide;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3,5-bis(aminomethyl)phenyl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl)propan-2-one
CID 157337316
(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 160562031
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-aminoethyl(methyl)amino]cyclohexyl]propan-2-one
CID 158003465
2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide
CID 157152860
tert-butyl 2-(3H-inden-5-yl)acetate
CID 158672073
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one
CID 157107050
2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone
CID 159194010
(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159171013
acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147898063
methyl (3R)-2-hydroxy-3-(2-oxoheptyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157173975
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-morpholin-4-ylethylamino)cyclohexyl]propan-2-one
CID 157107049
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one
CID 158497568

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one?
The IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one (CID 157337317) is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one.
What is the SMILES notation for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one?
The canonical SMILES for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one is CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cc1ccc3c(c1)CC=C3)C2.
What is the InChIKey of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one?
The InChIKey is MQXSFMAJZJOPJZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21BO4/c1-14(24)21-7-3-6-18-12-19(23(26)27-22(18)21)13-20(25)11-15-8-9-16-4-2-5-17(16)10-15/h2-4,6-10,19,26H,5,11-13H2,1H3/t19-/m1/s1.
What are the key properties of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one?
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one has a molecular weight of 360.22 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one is sourced from PubChem (CID 157337317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).