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

C14H20O9 — CID 57161507

IUPAC2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one
SMILESCC(=O)[C@@]1(O)[C@](O)(C(C)=O)CO[C@H](C(=O)C(C)O)[C@@]1(O)C(C)=O
InChIInChI=1S/C14H20O9/c1-6(15)10(19)11-13(21,8(3)17)14(22,9(4)18)12(20,5-23-11)7(2)16/h6,11,15,20-22H,5H2,1-4H3/t6?,11-,12-,13+,14-/m1/s1
InChIKeyIGRRHMHIHPOPIK-ODRRBVSFSA-N
MW332.31 g/mol
LogP-2.70
Rot. Bonds5

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

2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one (PubChem CID 57161507) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one
PubChem CID57161507
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one
SMILESCC(=O)[C@@]1(O)[C@](O)(C(C)=O)CO[C@H](C(=O)C(C)O)[C@@]1(O)C(C)=O
InChIInChI=1S/C14H20O9/c1-6(15)10(19)11-13(21,8(3)17)14(22,9(4)18)12(20,5-23-11)7(2)16/h6,11,15,20-22H,5H2,1-4H3/t6?,11-,12-,13+,14-/m1/s1
InChIKeyIGRRHMHIHPOPIK-ODRRBVSFSA-N
XLogP-2.70
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-2.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one with MolForge

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Related Compounds

4-beta-Glucosylmannose
CID 10042984
4-Galactosylxylose
CID 10267499
2,3,4,6-Tetraacetyl-beta-d-glucopyranose
CID 18646882
2,3,4,6-Tetraacetyl-D-glucose
CID 18655961
Glucopyranosyl-arabinonic acid
CID 21099559
4-beta-d-Galactosyl-d-glucose
CID 21967620
1,2,3,5-Tetraacetyl beta-d-ribofuranose
CID 22794422
Tetraacetyl-beta-D-ribofuranose
CID 53745933
2-hydroxy-1-[(2S,3R,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one
CID 53931680
Tetraacetyl-beta-d-glucose
CID 54104593
[(4R,5S,6R,7R)-4,5-diacetyl-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl] acetate
CID 54227212
(2S,4S)-1,2,4,5-tetrahydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentan-3-one
CID 54265525

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one?
The IUPAC name of 2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one (CID 57161507) is 2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one is CC(=O)[C@@]1(O)[C@](O)(C(C)=O)CO[C@H](C(=O)C(C)O)[C@@]1(O)C(C)=O.
What is the InChIKey of 2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one?
The InChIKey is IGRRHMHIHPOPIK-ODRRBVSFSA-N. The full InChI is InChI=1S/C14H20O9/c1-6(15)10(19)11-13(21,8(3)17)14(22,9(4)18)12(20,5-23-11)7(2)16/h6,11,15,20-22H,5H2,1-4H3/t6?,11-,12-,13+,14-/m1/s1.
What are the key properties of 2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one?
2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one has a molecular weight of 332.31 g/mol, XLogP of -2.70, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(2S,3S,4R,5S)-3,4,5-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one is sourced from PubChem (CID 57161507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).