3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one

C16H20N2O6+2 — CID 155639521

IUPAC3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one
SMILESO=c1ccoc(C[NH+]2CC[NH+](Cc3occc(=O)c3O)CC2)c1O
InChIInChI=1S/C16H18N2O6/c19-11-1-7-23-13(15(11)21)9-17-3-5-18(6-4-17)10-14-16(22)12(20)2-8-24-14/h1-2,7-8,21-22H,3-6,9-10H2/p+2
InChIKeyAJXSKPXXLGRFPT-UHFFFAOYSA-P
MW336.34 g/mol
LogP-2.51
Rot. Bonds4

About 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one

3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one (PubChem CID 155639521) has the molecular formula C16H20N2O6+2 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one
PubChem CID155639521
Molecular FormulaC16H20N2O6+2
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one
SMILESO=c1ccoc(C[NH+]2CC[NH+](Cc3occc(=O)c3O)CC2)c1O
InChIInChI=1S/C16H18N2O6/c19-11-1-7-23-13(15(11)21)9-17-3-5-18(6-4-17)10-14-16(22)12(20)2-8-24-14/h1-2,7-8,21-22H,3-6,9-10H2/p+2
InChIKeyAJXSKPXXLGRFPT-UHFFFAOYSA-P
XLogP-2.51
TPSA109.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-2.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one (CID 155639521) is 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one is O=c1ccoc(C[NH+]2CC[NH+](Cc3occc(=O)c3O)CC2)c1O.
What is the InChIKey of 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one?
The InChIKey is AJXSKPXXLGRFPT-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H18N2O6/c19-11-1-7-23-13(15(11)21)9-17-3-5-18(6-4-17)10-14-16(22)12(20)2-8-24-14/h1-2,7-8,21-22H,3-6,9-10H2/p+2.
What are the key properties of 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one?
3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one has a molecular weight of 336.34 g/mol, XLogP of -2.51, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 155639521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).