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

C13H18O9 — CID 22794422

IUPAC1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C13H18O9/c1-5(14)9(18)10-11(19,6(2)15)12(20,7(3)16)13(21,22-10)8(4)17/h9-10,18-21H,1-4H3/t9?,10-,11-,12-,13-/m1/s1
InChIKeyCYCZZIKTYVIURM-SFPZXJLLSA-N
MW318.28 g/mol
LogP-2.75
Rot. Bonds5

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

1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one (PubChem CID 22794422) has the molecular formula C13H18O9 and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one
PubChem CID22794422
Molecular FormulaC13H18O9
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Name1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C13H18O9/c1-5(14)9(18)10-11(19,6(2)15)12(20,7(3)16)13(21,22-10)8(4)17/h9-10,18-21H,1-4H3/t9?,10-,11-,12-,13-/m1/s1
InChIKeyCYCZZIKTYVIURM-SFPZXJLLSA-N
XLogP-2.75
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-2.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one?
The IUPAC name of 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one (CID 22794422) is 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one.
What is the SMILES notation for 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one?
The canonical SMILES for 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one is CC(=O)C(O)[C@H]1O[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one?
The InChIKey is CYCZZIKTYVIURM-SFPZXJLLSA-N. The full InChI is InChI=1S/C13H18O9/c1-5(14)9(18)10-11(19,6(2)15)12(20,7(3)16)13(21,22-10)8(4)17/h9-10,18-21H,1-4H3/t9?,10-,11-,12-,13-/m1/s1.
What are the key properties of 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one?
1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one has a molecular weight of 318.28 g/mol, XLogP of -2.75, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxolan-2-yl]propan-2-one is sourced from PubChem (CID 22794422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).