2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one

C14H20O9 — CID 57296097

IUPAC2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one
SMILESCC(=O)[C@@H]1O[C@](C(C)=O)(C(=O)C(C)O)[C@H](O)C(O)[C@]1(O)C(C)=O
InChIInChI=1S/C14H20O9/c1-5(15)9(19)14(8(4)18)11(21)10(20)13(22,7(3)17)12(23-14)6(2)16/h5,10-12,15,20-22H,1-4H3/t5?,10?,11-,12+,13-,14-/m1/s1
InChIKeyQGIOIBCGKMSCIK-DBCMWQDZSA-N
MW332.31 g/mol
LogP-2.71
Rot. Bonds5

About 2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one

2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one (PubChem CID 57296097) has the molecular formula C14H20O9 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one
PubChem CID57296097
Molecular FormulaC14H20O9
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one
SMILESCC(=O)[C@@H]1O[C@](C(C)=O)(C(=O)C(C)O)[C@H](O)C(O)[C@]1(O)C(C)=O
InChIInChI=1S/C14H20O9/c1-5(15)9(19)14(8(4)18)11(21)10(20)13(22,7(3)17)12(23-14)6(2)16/h5,10-12,15,20-22H,1-4H3/t5?,10?,11-,12+,13-,14-/m1/s1
InChIKeyQGIOIBCGKMSCIK-DBCMWQDZSA-N
XLogP-2.71
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 ≤ 5-2.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one with MolForge

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Related Compounds

(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
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
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one
CID 22828205
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
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one
CID 54235325

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one?
The IUPAC name of 2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one (CID 57296097) is 2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one is CC(=O)[C@@H]1O[C@](C(C)=O)(C(=O)C(C)O)[C@H](O)C(O)[C@]1(O)C(C)=O.
What is the InChIKey of 2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one?
The InChIKey is QGIOIBCGKMSCIK-DBCMWQDZSA-N. The full InChI is InChI=1S/C14H20O9/c1-5(15)9(19)14(8(4)18)11(21)10(20)13(22,7(3)17)12(23-14)6(2)16/h5,10-12,15,20-22H,1-4H3/t5?,10?,11-,12+,13-,14-/m1/s1.
What are the key properties of 2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one?
2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one has a molecular weight of 332.31 g/mol, XLogP of -2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(2R,3R,5R,6R)-2,5,6-triacetyl-3,4,5-trihydroxyoxan-2-yl]propan-1-one is sourced from PubChem (CID 57296097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).