[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate

C7H12O5 — CID 141317796

IUPAC[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate
SMILESCC(=O)O[C@@H](C=O)[C@H](O)[C@@H](C)O
InChIInChI=1S/C7H12O5/c1-4(9)7(11)6(3-8)12-5(2)10/h3-4,6-7,9,11H,1-2H3/t4-,6+,7-/m1/s1
InChIKeyYODUHSKMMKBYKQ-PRMYIZFSSA-N
MW176.17 g/mol
LogP-1.14
Rot. Bonds4

About [(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate

[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate (PubChem CID 141317796) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate
PubChem CID141317796
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate
SMILESCC(=O)O[C@@H](C=O)[C@H](O)[C@@H](C)O
InChIInChI=1S/C7H12O5/c1-4(9)7(11)6(3-8)12-5(2)10/h3-4,6-7,9,11H,1-2H3/t4-,6+,7-/m1/s1
InChIKeyYODUHSKMMKBYKQ-PRMYIZFSSA-N
XLogP-1.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate 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

(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
[(2R,3R,4S,5S)-2,4,5-trihydroxy-1-oxohexan-3-yl] acetate
CID 139639685
[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate
CID 87644418
4-hydroxypent-1-en-3-yl acetate
CID 130149697
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
(3-methylsulfanyl-1-oxobutan-2-yl) acetate
CID 57263200
[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
CID 131863701
(3-bromo-4,5-dihydroxy-1-oxopentan-2-yl) acetate
CID 174455651
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6,6-difluoro-1-oxohexan-2-yl] acetate
CID 87333983
(3-amino-4-oxobutan-2-yl) acetate
CID 22368175
[(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] hypoiodite
CID 87208483
[(2R,3S,4R,5S)-3,4-diacetyloxy-6-bromo-5-hydroxy-1-oxohexan-2-yl] acetate
CID 121011851

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate?
The IUPAC name of [(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate (CID 141317796) is [(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate is CC(=O)O[C@@H](C=O)[C@H](O)[C@@H](C)O.
What is the InChIKey of [(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate?
The InChIKey is YODUHSKMMKBYKQ-PRMYIZFSSA-N. The full InChI is InChI=1S/C7H12O5/c1-4(9)7(11)6(3-8)12-5(2)10/h3-4,6-7,9,11H,1-2H3/t4-,6+,7-/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate?
[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate has a molecular weight of 176.17 g/mol, XLogP of -1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate is sourced from PubChem (CID 141317796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).