3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one

C16H20N2O6 — CID 46200934

IUPAC3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
SMILESCN(CCN(C)Cc1occc(=O)c1O)Cc1occc(=O)c1O
InChIInChI=1S/C16H20N2O6/c1-17(9-13-15(21)11(19)3-7-23-13)5-6-18(2)10-14-16(22)12(20)4-8-24-14/h3-4,7-8,21-22H,5-6,9-10H2,1-2H3
InChIKeyJULDKEYYPIYHLQ-UHFFFAOYSA-N
MW336.34 g/mol
LogP0.57
Rot. Bonds7

About 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one

3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one (PubChem CID 46200934) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
PubChem CID46200934
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
SMILESCN(CCN(C)Cc1occc(=O)c1O)Cc1occc(=O)c1O
InChIInChI=1S/C16H20N2O6/c1-17(9-13-15(21)11(19)3-7-23-13)5-6-18(2)10-14-16(22)12(20)4-8-24-14/h3-4,7-8,21-22H,5-6,9-10H2,1-2H3
InChIKeyJULDKEYYPIYHLQ-UHFFFAOYSA-N
XLogP0.57
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one (CID 46200934) is 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one is CN(CCN(C)Cc1occc(=O)c1O)Cc1occc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one?
The InChIKey is JULDKEYYPIYHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-17(9-13-15(21)11(19)3-7-23-13)5-6-18(2)10-14-16(22)12(20)4-8-24-14/h3-4,7-8,21-22H,5-6,9-10H2,1-2H3.
What are the key properties of 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one?
3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one has a molecular weight of 336.34 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one is sourced from PubChem (CID 46200934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).