ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate

C22H28O8 — CID 71753501

About ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate

ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate (PubChem CID 71753501) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate
• PubChem CID: 71753501
• Molecular Formula: C22H28O8
• Molecular Weight: 420.46 g/mol
• Exact Mass: 420.18
• IUPAC Name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate
• SMILES: CCOC(=O)CC(c1cccc(OC)c1OCC(C)C)c1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C22H28O8/c1-5-28-19(25)10-16(22-20(26)17(24)9-14(11-23)30-22)15-7-6-8-18(27-4)21(15)29-12-13(2)3/h6-9,13,16,23,26H,5,10-12H2,1-4H3
• InChIKey: ISSNELXKMUDJDG-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.46
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate (CID 71753501) is ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate.

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

The canonical SMILES for ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate is CCOC(=O)CC(c1cccc(OC)c1OCC(C)C)c1oc(CO)cc(=O)c1O.

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

The InChIKey is ISSNELXKMUDJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O8/c1-5-28-19(25)10-16(22-20(26)17(24)9-14(11-23)30-22)15-7-6-8-18(27-4)21(15)29-12-13(2)3/h6-9,13,16,23,26H,5,10-12H2,1-4H3.

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

ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate has a molecular weight of 420.46 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[3-methoxy-2-(2-methylpropoxy)phenyl]propanoate is sourced from PubChem (CID 71753501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).