1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one

C12H18O8 — CID 25234545

IUPAC1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one
SMILESCOC1O[C@@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C12H18O8/c1-5(13)8(16)9-11(17,6(2)14)12(18,7(3)15)10(19-4)20-9/h8-10,16-18H,1-4H3/t8?,9-,10?,11+,12-/m0/s1
InChIKeyJQERAGIOMIVQGY-XQEWSXQJSA-N
MW290.27 g/mol
LogP-2.05
Rot. Bonds5

About 1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one

1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one (PubChem CID 25234545) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one
PubChem CID25234545
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one
SMILESCOC1O[C@@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C12H18O8/c1-5(13)8(16)9-11(17,6(2)14)12(18,7(3)15)10(19-4)20-9/h8-10,16-18H,1-4H3/t8?,9-,10?,11+,12-/m0/s1
InChIKeyJQERAGIOMIVQGY-XQEWSXQJSA-N
XLogP-2.05
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one with MolForge

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Related Compounds

2,3,4,6-Tetraacetyl-beta-d-glucopyranose
CID 18646882
1,2,3,5-Tetraacetyl beta-d-ribofuranose
CID 22794422
Tetraacetyl-beta-D-ribofuranose
CID 53745933
Tetraacetyl-beta-d-glucose
CID 54104593
1,2,3,4,6-Pentaacetyl-alpha,beta-d-mannose
CID 67456962
1,2,3,4-Tetraacetyl--d-glucopyranose
CID 67839678
1,2,3,4,6-Pentaacetyl-beta-d-glucose
CID 69330657
1,2,3,4,6-Pentaacetyl beta-d-galactose
CID 70142544
1-hydroxy-1-[(2R,3R,4S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one
CID 70181294
2,3,4,6-Tetraacetyl glucopyranose
CID 70359660
Tetraacetylrhamnopyranose
CID 71150621
Tetraacetylhexose
CID 76100842

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one?
The IUPAC name of 1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one (CID 25234545) is 1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one.
What is the SMILES notation for 1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one?
The canonical SMILES for 1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one is COC1O[C@@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@]1(O)C(C)=O.
What is the InChIKey of 1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one?
The InChIKey is JQERAGIOMIVQGY-XQEWSXQJSA-N. The full InChI is InChI=1S/C12H18O8/c1-5(13)8(16)9-11(17,6(2)14)12(18,7(3)15)10(19-4)20-9/h8-10,16-18H,1-4H3/t8?,9-,10?,11+,12-/m0/s1.
What are the key properties of 1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one?
1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one has a molecular weight of 290.27 g/mol, XLogP of -2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R)-3,4-diacetyl-3,4-dihydroxy-5-methoxyoxolan-2-yl]-1-hydroxypropan-2-one is sourced from PubChem (CID 25234545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).