(4S,5S)-4,5-dihydroxyhexane-2,3-dione

C6H10O4 — CID 57392938

IUPAC(4S,5S)-4,5-dihydroxyhexane-2,3-dione
SMILESCC(=O)C(=O)[C@@H](O)[C@H](C)O
InChIInChI=1S/C6H10O4/c1-3(7)5(9)6(10)4(2)8/h3,5,7,9H,1-2H3/t3-,5-/m0/s1
InChIKeyAIPDLMFOMKZWOH-UCORVYFPSA-N
MW146.14 g/mol
LogP-1.11
Rot. Bonds3

About (4S,5S)-4,5-dihydroxyhexane-2,3-dione

(4S,5S)-4,5-dihydroxyhexane-2,3-dione (PubChem CID 57392938) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is (4S,5S)-4,5-dihydroxyhexane-2,3-dione.

Molecular Properties

Compound Name(4S,5S)-4,5-dihydroxyhexane-2,3-dione
PubChem CID57392938
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name(4S,5S)-4,5-dihydroxyhexane-2,3-dione
SMILESCC(=O)C(=O)[C@@H](O)[C@H](C)O
InChIInChI=1S/C6H10O4/c1-3(7)5(9)6(10)4(2)8/h3,5,7,9H,1-2H3/t3-,5-/m0/s1
InChIKeyAIPDLMFOMKZWOH-UCORVYFPSA-N
XLogP-1.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (4S,5S)-4,5-dihydroxyhexane-2,3-dione 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

(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6,7-dioxooctanoic acid
CID 23517313
3-ethylidene-5-hydroxyhexane-2,4-dione
CID 88902854
(2R,3R)-2,3-dihydroxy-4,5-dioxohexanal
CID 14159388
4-ethyl-5-hydroxyhexane-2,3-dione
CID 90904754
(4R,5R,6S,7R)-4-amino-5,6,7-trihydroxyoctane-2,3-dione
CID 87113894
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxyoctane-2,3-dione
CID 87065543
5,6-dihydroxyheptane-2,4-dione
CID 156702092
4,5,10,10-tetrahydroxydecane-2,3,7,8-tetrone
CID 174871783
2,3-dihydroxybutanoic acid;methane;yttrium
CID 159544972
(2S,3S,4S)-2,4-dihydroxy-3-methylpentanoic acid
CID 155797991
(2S,3S)-2,4-dihydroxy-3-methylpentanoic acid
CID 139665341
(2R,3S)-2,4-dihydroxy-3-methylpentanoic acid
CID 139665346

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-dihydroxyhexane-2,3-dione?
The IUPAC name of (4S,5S)-4,5-dihydroxyhexane-2,3-dione (CID 57392938) is (4S,5S)-4,5-dihydroxyhexane-2,3-dione.
What is the SMILES notation for (4S,5S)-4,5-dihydroxyhexane-2,3-dione?
The canonical SMILES for (4S,5S)-4,5-dihydroxyhexane-2,3-dione is CC(=O)C(=O)[C@@H](O)[C@H](C)O.
What is the InChIKey of (4S,5S)-4,5-dihydroxyhexane-2,3-dione?
The InChIKey is AIPDLMFOMKZWOH-UCORVYFPSA-N. The full InChI is InChI=1S/C6H10O4/c1-3(7)5(9)6(10)4(2)8/h3,5,7,9H,1-2H3/t3-,5-/m0/s1.
What are the key properties of (4S,5S)-4,5-dihydroxyhexane-2,3-dione?
(4S,5S)-4,5-dihydroxyhexane-2,3-dione has a molecular weight of 146.14 g/mol, XLogP of -1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,5-dihydroxyhexane-2,3-dione is sourced from PubChem (CID 57392938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).