5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one

C14H16N2O6 — CID 171127135

IUPAC5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one
SMILESO=c1cc(CNCCNCc2cc(=O)c(O)co2)occ1O
InChIInChI=1S/C14H16N2O6/c17-11-3-9(21-7-13(11)19)5-15-1-2-16-6-10-4-12(18)14(20)8-22-10/h3-4,7-8,15-16,19-20H,1-2,5-6H2
InChIKeyKGFOUSXFBKIWGX-UHFFFAOYSA-N
MW308.29 g/mol
LogP-0.12
Rot. Bonds7

About 5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one

5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one (PubChem CID 171127135) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one
PubChem CID171127135
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one
SMILESO=c1cc(CNCCNCc2cc(=O)c(O)co2)occ1O
InChIInChI=1S/C14H16N2O6/c17-11-3-9(21-7-13(11)19)5-15-1-2-16-6-10-4-12(18)14(20)8-22-10/h3-4,7-8,15-16,19-20H,1-2,5-6H2
InChIKeyKGFOUSXFBKIWGX-UHFFFAOYSA-N
XLogP-0.12
TPSA124.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one (CID 171127135) is 5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one is O=c1cc(CNCCNCc2cc(=O)c(O)co2)occ1O.
What is the InChIKey of 5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one?
The InChIKey is KGFOUSXFBKIWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c17-11-3-9(21-7-13(11)19)5-15-1-2-16-6-10-4-12(18)14(20)8-22-10/h3-4,7-8,15-16,19-20H,1-2,5-6H2.
What are the key properties of 5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one?
5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one has a molecular weight of 308.29 g/mol, XLogP of -0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[2-[(5-hydroxy-4-oxopyran-2-yl)methylamino]ethylamino]methyl]pyran-4-one is sourced from PubChem (CID 171127135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).