1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone

C9H14O7 — CID 90787848

IUPAC1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone
SMILESCC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@@]1(O)C(C)=O
InChIInChI=1S/C9H14O7/c1-4(11)8(14)7(13)6(3-10)16-9(8,15)5(2)12/h6-7,10,13-15H,3H2,1-2H3/t6-,7-,8+,9?/m1/s1
InChIKeyWXSGFNSMECQIDF-JSXQXQAOSA-N
MW234.20 g/mol
LogP-2.66
Rot. Bonds3

About 1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone

1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone (PubChem CID 90787848) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is 1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone
PubChem CID90787848
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone
SMILESCC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@@]1(O)C(C)=O
InChIInChI=1S/C9H14O7/c1-4(11)8(14)7(13)6(3-10)16-9(8,15)5(2)12/h6-7,10,13-15H,3H2,1-2H3/t6-,7-,8+,9?/m1/s1
InChIKeyWXSGFNSMECQIDF-JSXQXQAOSA-N
XLogP-2.66
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-2.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone with MolForge

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Related Compounds

Altenin
CID 3084174
3-Pentanone, 1-hydroxy-4,4-dimethoxy-1-(2,2,4-trimethyl-1,3-dioxolan-4-yl)-, (R*,S*)-
CID 17844179
ethyl (2R,5S)-5-hydroxy-5-[(1S)-1-hydroxyethyl]-4-oxooxolane-2-carboxylate
CID 162941933
1,2,3,5-Tetraacetyl beta-d-ribofuranose
CID 22794422
m-Acetyl glucose
CID 22799437
Tetraacetyl-beta-D-ribofuranose
CID 53745933
1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 57094833
1-hydroxy-1-[(2R,3R,4S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one
CID 70181294
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-[(2S,3R,4S,5R)-4,5-diacetyl-2-(fluoromethyl)-3,4,5-trihydroxyoxolan-3-yl]ethanone
CID 67701225
1-[(2R,3S)-3,5-diacetyl-4,4-difluoro-3,5-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
CID 69422638

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone?
The IUPAC name of 1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone (CID 90787848) is 1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone?
The canonical SMILES for 1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone is CC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone?
The InChIKey is WXSGFNSMECQIDF-JSXQXQAOSA-N. The full InChI is InChI=1S/C9H14O7/c1-4(11)8(14)7(13)6(3-10)16-9(8,15)5(2)12/h6-7,10,13-15H,3H2,1-2H3/t6-,7-,8+,9?/m1/s1.
What are the key properties of 1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone?
1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone has a molecular weight of 234.20 g/mol, XLogP of -2.66, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5R)-2-acetyl-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone is sourced from PubChem (CID 90787848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).