[(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid

C5H12B2O9 — CID 123209169

IUPAC[(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid
SMILESO=C(B(O)O)[C@@](O)(B(O)O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C5H12B2O9/c8-1-2(9)3(10)5(12,7(15)16)4(11)6(13)14/h2-3,8-10,12-16H,1H2/t2-,3-,5-/m1/s1
InChIKeyPJBSDLYMJKVRIK-PAKKCRSFSA-N
MW237.77 g/mol
LogP-5.98
Rot. Bonds6

About [(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid

[(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid (PubChem CID 123209169) has the molecular formula C5H12B2O9 and a molecular weight of 237.77 g/mol. Its IUPAC name is [(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid
PubChem CID123209169
Molecular FormulaC5H12B2O9
Molecular Weight237.77 g/mol
Exact Mass238.07
IUPAC Name[(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid
SMILESO=C(B(O)O)[C@@](O)(B(O)O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C5H12B2O9/c8-1-2(9)3(10)5(12,7(15)16)4(11)6(13)14/h2-3,8-10,12-16H,1H2/t2-,3-,5-/m1/s1
InChIKeyPJBSDLYMJKVRIK-PAKKCRSFSA-N
XLogP-5.98
TPSA178.91 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.77
LogP ≤ 5-5.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid
CID 90903100
2-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
CID 175152462
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
CID 18957545
4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one
CID 22600717
hexane-1,2,3,3,4,5,6-heptol
CID 59979821
disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate
CID 22856675
2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial
CID 174939298
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
(4R,5S,6R,7R)-2,4,5,6,7,8-hexahydroxyoctan-3-one
CID 174187958

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid?
The IUPAC name of [(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid (CID 123209169) is [(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid.
What is the SMILES notation for [(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid?
The canonical SMILES for [(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid is O=C(B(O)O)[C@@](O)(B(O)O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid?
The InChIKey is PJBSDLYMJKVRIK-PAKKCRSFSA-N. The full InChI is InChI=1S/C5H12B2O9/c8-1-2(9)3(10)5(12,7(15)16)4(11)6(13)14/h2-3,8-10,12-16H,1H2/t2-,3-,5-/m1/s1.
What are the key properties of [(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid?
[(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid has a molecular weight of 237.77 g/mol, XLogP of -5.98, 6 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid is sourced from PubChem (CID 123209169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).