3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one

C16H18N2O6 — CID 71430582

IUPAC3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1ccoc(CN2CCN(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
InChIKeyAJXSKPXXLGRFPT-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.32
Rot. Bonds4

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

3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one (PubChem CID 71430582) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one
PubChem CID71430582
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1ccoc(CN2CCN(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
InChIKeyAJXSKPXXLGRFPT-UHFFFAOYSA-N
XLogP0.32
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one (CID 71430582) is 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one is O=c1ccoc(CN2CCN(Cc3occc(=O)c3O)CC2)c1O.
What is the InChIKey of 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is AJXSKPXXLGRFPT-UHFFFAOYSA-N. 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.
What are the key properties of 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one?
3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 334.33 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 71430582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).