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

C11H20O7 — CID 141161998

IUPAC1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@]1(O)O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O7/c1-10(2,3)9(16)11(17)8(15)6(14)7(18-11)5(13)4-12/h5-8,12-15,17H,4H2,1-3H3/t5-,6+,7+,8-,11-/m1/s1
InChIKeyCSJCBEQIOXNYBN-TXEDPVRZSA-N
MW264.27 g/mol
LogP-2.24
Rot. Bonds3

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

1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 141161998) has the molecular formula C11H20O7 and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-2,2-dimethylpropan-1-one
PubChem CID141161998
Molecular FormulaC11H20O7
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)[C@]1(O)O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O
InChIInChI=1S/C11H20O7/c1-10(2,3)9(16)11(17)8(15)6(14)7(18-11)5(13)4-12/h5-8,12-15,17H,4H2,1-3H3/t5-,6+,7+,8-,11-/m1/s1
InChIKeyCSJCBEQIOXNYBN-TXEDPVRZSA-N
XLogP-2.24
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 5-2.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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
1,2,3,5-Tetraacetyl beta-d-ribofuranose
CID 22794422
Tetraacetyl-beta-D-ribofuranose
CID 53745933
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
(5S)-5-[(1S)-1,3-dihydroxy-2,2-dimethylcyclopropyl]-4-hydroxyoxolane-2,3-dione
CID 56623577
1-hydroxy-1-[(2R,3R,4S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one
CID 70181294
2-hydroxy-3-methyl-1-[(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]butan-1-one
CID 91194847
1-[(2R,3S,4S)-3,4,5-triacetyl-3,4,5-trihydroxy-2-(hydroxymethyl)oxolan-2-yl]ethanone
CID 129654166
Tetraacetyl-d-ribofuranose
CID 129715165
1-[(3S,4S,5S,6R)-2-fluoro-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-dimethylpropan-1-one
CID 67466196
1-[(2R,3S,4S,5S)-4-fluoro-3,5-dihydroxy-3,5-di(propanoyl)oxolan-2-yl]-1-hydroxybutan-2-one
CID 141228861

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-2,2-dimethylpropan-1-one (CID 141161998) is 1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)[C@]1(O)O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is CSJCBEQIOXNYBN-TXEDPVRZSA-N. The full InChI is InChI=1S/C11H20O7/c1-10(2,3)9(16)11(17)8(15)6(14)7(18-11)5(13)4-12/h5-8,12-15,17H,4H2,1-3H3/t5-,6+,7+,8-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-2,2-dimethylpropan-1-one?
1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 264.27 g/mol, XLogP of -2.24, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolan-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 141161998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).