ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate

C23H23NO7 — CID 95858907

About ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate

ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate (PubChem CID 95858907) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate
• PubChem CID: 95858907
• Molecular Formula: C23H23NO7
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.15
• IUPAC Name: ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate
• SMILES: CCOC(=O)C[C@@H](c1cccc(OCc2ccccn2)c1)c1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C23H23NO7/c1-2-29-21(27)12-19(23-22(28)20(26)11-18(13-25)31-23)15-6-5-8-17(10-15)30-14-16-7-3-4-9-24-16/h3-11,19,25,28H,2,12-14H2,1H3/t19-/m0/s1
• InChIKey: ALYQIMDVNOAMFC-IBGZPJMESA-N
• XLogP: 2.90
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate?

The IUPAC name of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate (CID 95858907) is ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate.

What is the SMILES notation for ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate?

The canonical SMILES for ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate is CCOC(=O)C[C@@H](c1cccc(OCc2ccccn2)c1)c1oc(CO)cc(=O)c1O.

What is the InChIKey of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate?

The InChIKey is ALYQIMDVNOAMFC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23NO7/c1-2-29-21(27)12-19(23-22(28)20(26)11-18(13-25)31-23)15-6-5-8-17(10-15)30-14-16-7-3-4-9-24-16/h3-11,19,25,28H,2,12-14H2,1H3/t19-/m0/s1.

What are the key properties of ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate?

ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate has a molecular weight of 425.44 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-(pyridin-2-ylmethoxy)phenyl]propanoate is sourced from PubChem (CID 95858907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).