[(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid

C5H11BO7 — CID 91414125

IUPAC[(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid
SMILESO=C(COB(O)O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C5H11BO7/c7-1-3(8)5(10)4(9)2-13-6(11)12/h3,5,7-8,10-12H,1-2H2/t3-,5+/m1/s1
InChIKeyXNJRLSIQEOJYQD-WUJLRWPWSA-N
MW193.95 g/mol
LogP-3.74
Rot. Bonds6

About [(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid

[(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid (PubChem CID 91414125) has the molecular formula C5H11BO7 and a molecular weight of 193.95 g/mol. Its IUPAC name is [(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid.

Molecular Properties

Compound Name[(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid
PubChem CID91414125
Molecular FormulaC5H11BO7
Molecular Weight193.95 g/mol
Exact Mass194.06
IUPAC Name[(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid
SMILESO=C(COB(O)O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C5H11BO7/c7-1-3(8)5(10)4(9)2-13-6(11)12/h3,5,7-8,10-12H,1-2H2/t3-,5+/m1/s1
InChIKeyXNJRLSIQEOJYQD-WUJLRWPWSA-N
XLogP-3.74
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.95
LogP ≤ 5-3.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one
CID 90002690
[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate
CID 91456041
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716
(3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one
CID 54142770
phosphane;1,3,4,5-tetrahydroxypentan-2-one
CID 170344505
[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate
CID 87644162
phosphono [(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] hydrogen phosphate
CID 126564155
[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] 6,6-diaminohexanoate
CID 91359015
(2R,3S)-2,3,4-trihydroxybutanoate
CID 162224671
(2R,3S)-2,3,4-trihydroxybutanoic acid;hydrochloride
CID 162317109
(3,4,5-trihydroxy-2-oxopentyl) N-(triethoxysilylmethyl)carbamate
CID 123214686

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid?
The IUPAC name of [(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid (CID 91414125) is [(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid.
What is the SMILES notation for [(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid?
The canonical SMILES for [(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid is O=C(COB(O)O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid?
The InChIKey is XNJRLSIQEOJYQD-WUJLRWPWSA-N. The full InChI is InChI=1S/C5H11BO7/c7-1-3(8)5(10)4(9)2-13-6(11)12/h3,5,7-8,10-12H,1-2H2/t3-,5+/m1/s1.
What are the key properties of [(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid?
[(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid has a molecular weight of 193.95 g/mol, XLogP of -3.74, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid is sourced from PubChem (CID 91414125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).