methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

C25H32O12 — CID 162871402

About methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 162871402) has the molecular formula C25H32O12 and a molecular weight of 524.52 g/mol. Its IUPAC name is methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• PubChem CID: 162871402
• Molecular Formula: C25H32O12
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.19
• IUPAC Name: methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES: CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)Oc1ccccc1CCO
• InChI: InChI=1S/C25H32O12/c1-3-14-15(10-19(28)35-17-7-5-4-6-13(17)8-9-26)16(23(32)33-2)12-34-24(14)37-25-22(31)21(30)20(29)18(11-27)36-25/h3-7,12,15,18,20-22,24-27,29-31H,8-11H2,1-2H3
• InChIKey: IHYPYOXJAWVSDX-UHFFFAOYSA-N
• XLogP: -0.69
• TPSA: 181.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The IUPAC name of methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 162871402) is methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

What is the SMILES notation for methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The canonical SMILES for methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)Oc1ccccc1CCO.

What is the InChIKey of methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The InChIKey is IHYPYOXJAWVSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O12/c1-3-14-15(10-19(28)35-17-7-5-4-6-13(17)8-9-26)16(23(32)33-2)12-34-24(14)37-25-22(31)21(30)20(29)18(11-27)36-25/h3-7,12,15,18,20-22,24-27,29-31H,8-11H2,1-2H3.

What are the key properties of methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate has a molecular weight of 524.52 g/mol, XLogP of -0.69, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-ethylidene-4-[2-[2-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 162871402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).