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

C8H14O5 — CID 54307317

IUPAC2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one
SMILESCC(C)C(=O)[C@H]1O[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H14O5/c1-3(2)4(9)7-5(10)6(11)8(12)13-7/h3,5-8,10-12H,1-2H3/t5-,6-,7-,8+/m1/s1
InChIKeySIKVQDABCHMEEC-XUTVFYLZSA-N
MW190.19 g/mol
LogP-1.35
Rot. Bonds2

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

2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one (PubChem CID 54307317) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one
PubChem CID54307317
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one
SMILESCC(C)C(=O)[C@H]1O[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H14O5/c1-3(2)4(9)7-5(10)6(11)8(12)13-7/h3,5-8,10-12H,1-2H3/t5-,6-,7-,8+/m1/s1
InChIKeySIKVQDABCHMEEC-XUTVFYLZSA-N
XLogP-1.35
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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,4R)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 54444262
2-hydroxy-3-methyl-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 91194847
1-(3,4,5-Trihydroxyoxolan-2-yl)ethanone
CID 131863261
1-[(2R,3S,4S,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-2-yl]ethanone
CID 91040181
2-methyl-1-[(2S,3S,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]propan-1-one
CID 53802248
2-cyclohexyl-2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]ethanone
CID 53829247
2-methyl-1-[(2R,3S,4S,5S)-3,4,5-trihydroxy-5-(2-methylpropanoyl)oxolan-2-yl]propan-1-one
CID 53883967
(2S,3S,4S,5R)-2,3,4-trihydroxy-5-(2-methylpropanoyl)oxolane-2-carboxylic acid
CID 54222279
2-hydroxy-1-[(2S,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one
CID 54264879
2-methyl-1-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one
CID 54307314

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one (CID 54307317) is 2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one is CC(C)C(=O)[C@H]1O[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one?
The InChIKey is SIKVQDABCHMEEC-XUTVFYLZSA-N. The full InChI is InChI=1S/C8H14O5/c1-3(2)4(9)7-5(10)6(11)8(12)13-7/h3,5-8,10-12H,1-2H3/t5-,6-,7-,8+/m1/s1.
What are the key properties of 2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one?
2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one has a molecular weight of 190.19 g/mol, XLogP of -1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]propan-1-one is sourced from PubChem (CID 54307317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).