ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate

C16H17NO6 — CID 91972659

IUPACethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate
SMILESCCOC(=O)CC(c1ccncc1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C16H17NO6/c1-2-22-14(20)8-12(10-3-5-17-6-4-10)16-15(21)13(19)7-11(9-18)23-16/h3-7,12,18,21H,2,8-9H2,1H3
InChIKeyJNMBENFTGXXDBS-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.32
Rot. Bonds6

About ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate

ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate (PubChem CID 91972659) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate
PubChem CID91972659
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Nameethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate
SMILESCCOC(=O)CC(c1ccncc1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C16H17NO6/c1-2-22-14(20)8-12(10-3-5-17-6-4-10)16-15(21)13(19)7-11(9-18)23-16/h3-7,12,18,21H,2,8-9H2,1H3
InChIKeyJNMBENFTGXXDBS-UHFFFAOYSA-N
XLogP1.32
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate?
The IUPAC name of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate (CID 91972659) is ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate.
What is the SMILES notation for ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate?
The canonical SMILES for ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate is CCOC(=O)CC(c1ccncc1)c1oc(CO)cc(=O)c1O.
What is the InChIKey of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate?
The InChIKey is JNMBENFTGXXDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-2-22-14(20)8-12(10-3-5-17-6-4-10)16-15(21)13(19)7-11(9-18)23-16/h3-7,12,18,21H,2,8-9H2,1H3.
What are the key properties of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate?
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate has a molecular weight of 319.31 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 91972659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).