3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one

C16H19NO4 — CID 162644301

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one
SMILESCC(C)NC(c1ccccc1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C16H19NO4/c1-10(2)17-14(11-6-4-3-5-7-11)16-15(20)13(19)8-12(9-18)21-16/h3-8,10,14,17-18,20H,9H2,1-2H3
InChIKeyMTXOGGANHBBAOQ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.93
Rot. Bonds5

About 3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one (PubChem CID 162644301) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one
PubChem CID162644301
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one
SMILESCC(C)NC(c1ccccc1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C16H19NO4/c1-10(2)17-14(11-6-4-3-5-7-11)16-15(20)13(19)8-12(9-18)21-16/h3-8,10,14,17-18,20H,9H2,1-2H3
InChIKeyMTXOGGANHBBAOQ-UHFFFAOYSA-N
XLogP1.93
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one (CID 162644301) is 3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one is CC(C)NC(c1ccccc1)c1oc(CO)cc(=O)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one?
The InChIKey is MTXOGGANHBBAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10(2)17-14(11-6-4-3-5-7-11)16-15(20)13(19)8-12(9-18)21-16/h3-8,10,14,17-18,20H,9H2,1-2H3.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one has a molecular weight of 289.33 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[phenyl-(propan-2-ylamino)methyl]pyran-4-one is sourced from PubChem (CID 162644301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).