(3R,4R)-1,3,4-trihydroxyhexan-2-one

C6H12O4 — CID 101111963

IUPAC(3R,4R)-1,3,4-trihydroxyhexan-2-one
SMILESCC[C@@H](O)[C@@H](O)C(=O)CO
InChIInChI=1S/C6H12O4/c1-2-4(8)6(10)5(9)3-7/h4,6-8,10H,2-3H2,1H3/t4-,6-/m1/s1
InChIKeyVLNMULGCQJQMTL-INEUFUBQSA-N
MW148.16 g/mol
LogP-1.32
Rot. Bonds4

About (3R,4R)-1,3,4-trihydroxyhexan-2-one

(3R,4R)-1,3,4-trihydroxyhexan-2-one (PubChem CID 101111963) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is (3R,4R)-1,3,4-trihydroxyhexan-2-one.

Molecular Properties

Compound Name(3R,4R)-1,3,4-trihydroxyhexan-2-one
PubChem CID101111963
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name(3R,4R)-1,3,4-trihydroxyhexan-2-one
SMILESCC[C@@H](O)[C@@H](O)C(=O)CO
InChIInChI=1S/C6H12O4/c1-2-4(8)6(10)5(9)3-7/h4,6-8,10H,2-3H2,1H3/t4-,6-/m1/s1
InChIKeyVLNMULGCQJQMTL-INEUFUBQSA-N
XLogP-1.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-1,3-dihydroxyhexan-2-one
CID 174421327
(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)-5-fluoro-1,3,4-trihydroxypentan-2-one
CID 130737250
phosphane;1,3,4,5-tetrahydroxypentan-2-one
CID 170344505
(3R,4S)-1,3,4-trihydroxypentan-2-one
CID 101111958
(3R,4S,5S)-1,3,4,5-tetrahydroxyoctan-2-one
CID 10375309
1,3,4-trihydroxyhexane-2,5-dione
CID 15506784
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445
[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
(3R,4S)-3,4,6-trihydroxy-5-oxohexanenitrile
CID 10931716
3,4,6-trihydroxy-5-oxohexanenitrile
CID 85320707

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1,3,4-trihydroxyhexan-2-one?
The IUPAC name of (3R,4R)-1,3,4-trihydroxyhexan-2-one (CID 101111963) is (3R,4R)-1,3,4-trihydroxyhexan-2-one.
What is the SMILES notation for (3R,4R)-1,3,4-trihydroxyhexan-2-one?
The canonical SMILES for (3R,4R)-1,3,4-trihydroxyhexan-2-one is CC[C@@H](O)[C@@H](O)C(=O)CO.
What is the InChIKey of (3R,4R)-1,3,4-trihydroxyhexan-2-one?
The InChIKey is VLNMULGCQJQMTL-INEUFUBQSA-N. The full InChI is InChI=1S/C6H12O4/c1-2-4(8)6(10)5(9)3-7/h4,6-8,10H,2-3H2,1H3/t4-,6-/m1/s1.
What are the key properties of (3R,4R)-1,3,4-trihydroxyhexan-2-one?
(3R,4R)-1,3,4-trihydroxyhexan-2-one has a molecular weight of 148.16 g/mol, XLogP of -1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1,3,4-trihydroxyhexan-2-one is sourced from PubChem (CID 101111963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).