1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone

C7H12O5 — CID 57152401

IUPAC1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone
SMILESCC(=O)[C@@]1(O)[C@H](O)[C@@H](C)O[C@@H]1O
InChIInChI=1S/C7H12O5/c1-3-5(9)7(11,4(2)8)6(10)12-3/h3,5-6,9-11H,1-2H3/t3-,5-,6+,7-/m1/s1
InChIKeyZITMGSLBGMXWRP-XYXSHXKPSA-N
MW176.17 g/mol
LogP-1.60
Rot. Bonds1

About 1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone

1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone (PubChem CID 57152401) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone
PubChem CID57152401
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone
SMILESCC(=O)[C@@]1(O)[C@H](O)[C@@H](C)O[C@@H]1O
InChIInChI=1S/C7H12O5/c1-3-5(9)7(11,4(2)8)6(10)12-3/h3,5-6,9-11H,1-2H3/t3-,5-,6+,7-/m1/s1
InChIKeyZITMGSLBGMXWRP-XYXSHXKPSA-N
XLogP-1.60
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone
CID 139696884
[(2R,3S,4S,6R)-4-acetyloxy-5,5,6-trihydroxy-2-methyloxan-3-yl] acetate
CID 91125579
methyl (2S,3S,4S)-3,4,5-trihydroxy-2-methyloxolane-3-carboxylate
CID 11975750
(2R,3R)-2,5,6-trimethyl-1,4-dioxane-2,3-diol
CID 130875255
N-[(2R,3R,4S,5S)-4,5,6-trihydroxy-2,4,5-trimethyloxan-3-yl]formamide
CID 172733347
1-(3,4,5-trihydroxypiperidin-4-yl)ethanone
CID 70142980
1-[(3R,5R)-4-hydroxy-1,3,5-trimethylpiperidin-1-ium-4-yl]ethanone
CID 7452108
N-[(2S,3R,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]acetamide
CID 59828190
1-[(3S,5S)-4-hydroxy-1,3,5-trimethylpiperidin-4-yl]ethanone
CID 763057
[(2S,3R,4R)-4-acetyloxy-5,5-difluoro-6-hydroxy-2-methyloxan-3-yl] acetate
CID 11482550
2-[(2R,3R,4S,5R)-2-(aminomethyl)-3,4-dihydroxy-5-methyloxolan-3-yl]acetic acid
CID 134169460
1-[(3S,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 175945022

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone (CID 57152401) is 1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone is CC(=O)[C@@]1(O)[C@H](O)[C@@H](C)O[C@@H]1O.
What is the InChIKey of 1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone?
The InChIKey is ZITMGSLBGMXWRP-XYXSHXKPSA-N. The full InChI is InChI=1S/C7H12O5/c1-3-5(9)7(11,4(2)8)6(10)12-3/h3,5-6,9-11H,1-2H3/t3-,5-,6+,7-/m1/s1.
What are the key properties of 1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone?
1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone has a molecular weight of 176.17 g/mol, XLogP of -1.60, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R,5R)-2,3,4-trihydroxy-5-methyloxolan-3-yl]ethanone is sourced from PubChem (CID 57152401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).