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

C16H20N2O6 — CID 162761122

IUPAC5-hydroxy-2-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]butylamino]methyl]pyran-4-one
SMILESO=c1cc(CNCCCCNCc2cc(=O)c(O)co2)occ1O
InChIInChI=1S/C16H20N2O6/c19-13-5-11(23-9-15(13)21)7-17-3-1-2-4-18-8-12-6-14(20)16(22)10-24-12/h5-6,9-10,17-18,21-22H,1-4,7-8H2
InChIKeyREFHMYYQJKOROI-UHFFFAOYSA-N
MW336.34 g/mol
LogP0.66
Rot. Bonds9

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

5-hydroxy-2-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]butylamino]methyl]pyran-4-one (PubChem CID 162761122) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-hydroxy-2-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]butylamino]methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]butylamino]methyl]pyran-4-one
PubChem CID162761122
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name5-hydroxy-2-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]butylamino]methyl]pyran-4-one
SMILESO=c1cc(CNCCCCNCc2cc(=O)c(O)co2)occ1O
InChIInChI=1S/C16H20N2O6/c19-13-5-11(23-9-15(13)21)7-17-3-1-2-4-18-8-12-6-14(20)16(22)10-24-12/h5-6,9-10,17-18,21-22H,1-4,7-8H2
InChIKeyREFHMYYQJKOROI-UHFFFAOYSA-N
XLogP0.66
TPSA124.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.66
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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Related Compounds

5-Hydroxy-2-[(propan-2-ylamino)methyl]pyran-4-one
CID 130407858
5-Hydroxy-2-[(2-methylpropylamino)methyl]pyran-4-one
CID 130407941
2-[(Cyclohexylamino)methyl]-5-hydroxypyran-4-one
CID 130407636
4-amino-N-[(5-hydroxy-4-oxopyran-2-yl)methyl]butanamide
CID 90672505
2,2'-[Ethane-1,2-diylbis(iminomethanediyl)]bis(5-hydroxy-4h-pyran-4-one)
CID 171127135
2,2'-[Propane-1,3-diylbis(iminomethanediyl)]bis(5-hydroxy-4h-pyran-4-one)
CID 171127143
6,6',6''-(((Nitrilotris(ethane-2,1-diyl))tris(azanediyl))tris(methylene))tris(3-hydroxy-4h-pyran-4-one)
CID 171127204
5-hydroxy-2-(piperazin-1-ylmethyl)-4H-pyran-4-one
CID 33679502
5-Hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one
CID 57629430
(3-Hydroxy-4-oxopyran-2-yl)methyl-[3-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]propyl]-methylazanium
CID 155639518
3-Hydroxy-2-[[4-[(3-hydroxy-4-oxopyran-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]pyran-4-one
CID 155639521
2-(Ethylaminomethyl)-3-hydroxypyran-4-one
CID 163734884

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]butylamino]methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]butylamino]methyl]pyran-4-one (CID 162761122) is 5-hydroxy-2-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]butylamino]methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]butylamino]methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]butylamino]methyl]pyran-4-one is O=c1cc(CNCCCCNCc2cc(=O)c(O)co2)occ1O.
What is the InChIKey of 5-hydroxy-2-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]butylamino]methyl]pyran-4-one?
The InChIKey is REFHMYYQJKOROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c19-13-5-11(23-9-15(13)21)7-17-3-1-2-4-18-8-12-6-14(20)16(22)10-24-12/h5-6,9-10,17-18,21-22H,1-4,7-8H2.
What are the key properties of 5-hydroxy-2-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]butylamino]methyl]pyran-4-one?
5-hydroxy-2-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]butylamino]methyl]pyran-4-one has a molecular weight of 336.34 g/mol, XLogP of 0.66, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[4-[(5-hydroxy-4-oxopyran-2-yl)methylamino]butylamino]methyl]pyran-4-one is sourced from PubChem (CID 162761122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).