2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one

C9H16O6 — CID 54444262

IUPAC2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
SMILESCC(C)C(O)C(=O)[C@H]1OC(O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O6/c1-3(2)4(10)5(11)8-6(12)7(13)9(14)15-8/h3-4,6-10,12-14H,1-2H3/t4?,6-,7-,8-,9?/m1/s1
InChIKeyWQJHMAOPNAELKT-LQZCCOISSA-N
MW220.22 g/mol
LogP-1.99
Rot. Bonds3

About 2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one

2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one (PubChem CID 54444262) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one.

Molecular Properties

Compound Name2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
PubChem CID54444262
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
SMILESCC(C)C(O)C(=O)[C@H]1OC(O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O6/c1-3(2)4(10)5(11)8-6(12)7(13)9(14)15-8/h3-4,6-10,12-14H,1-2H3/t4?,6-,7-,8-,9?/m1/s1
InChIKeyWQJHMAOPNAELKT-LQZCCOISSA-N
XLogP-1.99
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one with MolForge

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Related Compounds

3-Pentanone, 1-hydroxy-4,4-dimethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-, (R*,S*)-
CID 17844179
2-methyl-1-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]propan-1-one
CID 54320909
2-hydroxy-3-methyl-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 91194847
2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one
CID 54307317
1-[(4S,5R,6S)-4,5-dihydroxy-2,2-dimethyl-1,7-dioxaspiro[2.4]heptan-6-yl]-2-hydroxy-3-methylbutan-1-one
CID 90936292
1-[(2S,3R,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2-pentoxyoxolan-3-yl]propan-1-one
CID 91175777
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]-2-hydroxynonan-1-one
CID 91572716
Apiosylarabinose
CID 129650319
Apiosylxylose
CID 129812171
(1R,2R,6R,8S)-10-(hydroxymethyl)-4,4-dimethyl-3,5,7,14-tetraoxatricyclo[6.6.0.02,6]tetradecan-9-one
CID 134863978
4-(2-Methylbutanoyl) sucrose
CID 168478002
Erucifolinecic acid
CID 181655

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one?
The IUPAC name of 2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one (CID 54444262) is 2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one.
What is the SMILES notation for 2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one?
The canonical SMILES for 2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one is CC(C)C(O)C(=O)[C@H]1OC(O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one?
The InChIKey is WQJHMAOPNAELKT-LQZCCOISSA-N. The full InChI is InChI=1S/C9H16O6/c1-3(2)4(10)5(11)8-6(12)7(13)9(14)15-8/h3-4,6-10,12-14H,1-2H3/t4?,6-,7-,8-,9?/m1/s1.
What are the key properties of 2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one?
2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one has a molecular weight of 220.22 g/mol, XLogP of -1.99, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one is sourced from PubChem (CID 54444262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).