diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium

C11H18NO4+ — CID 4745129

IUPACdiethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium
SMILESCC[NH+](CC)Cc1oc(CO)cc(=O)c1O
InChIInChI=1S/C11H17NO4/c1-3-12(4-2)6-10-11(15)9(14)5-8(7-13)16-10/h5,13,15H,3-4,6-7H2,1-2H3/p+1
InChIKeyWFEXVZXSHXQWAZ-UHFFFAOYSA-O
MW228.27 g/mol
LogP-0.74
Rot. Bonds5

About diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium

diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium (PubChem CID 4745129) has the molecular formula C11H18NO4+ and a molecular weight of 228.27 g/mol. Its IUPAC name is diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium
PubChem CID4745129
Molecular FormulaC11H18NO4+
Molecular Weight228.27 g/mol
Exact Mass228.12
IUPAC Namediethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium
SMILESCC[NH+](CC)Cc1oc(CO)cc(=O)c1O
InChIInChI=1S/C11H17NO4/c1-3-12(4-2)6-10-11(15)9(14)5-8(7-13)16-10/h5,13,15H,3-4,6-7H2,1-2H3/p+1
InChIKeyWFEXVZXSHXQWAZ-UHFFFAOYSA-O
XLogP-0.74
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium?
The IUPAC name of diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium (CID 4745129) is diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium.
What is the SMILES notation for diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium?
The canonical SMILES for diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium is CC[NH+](CC)Cc1oc(CO)cc(=O)c1O.
What is the InChIKey of diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium?
The InChIKey is WFEXVZXSHXQWAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17NO4/c1-3-12(4-2)6-10-11(15)9(14)5-8(7-13)16-10/h5,13,15H,3-4,6-7H2,1-2H3/p+1.
What are the key properties of diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium?
diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium has a molecular weight of 228.27 g/mol, XLogP of -0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]azanium is sourced from PubChem (CID 4745129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).