5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid

C24H30O12 — CID 74191802

About 5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid

5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (PubChem CID 74191802) has the molecular formula C24H30O12 and a molecular weight of 510.49 g/mol. Its IUPAC name is 5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
• PubChem CID: 74191802
• Molecular Formula: C24H30O12
• Molecular Weight: 510.49 g/mol
• Exact Mass: 510.17
• IUPAC Name: 5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
• SMILES: CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)OCCc1ccc(O)cc1
• InChI: InChI=1S/C24H30O12/c1-2-14-15(9-18(27)33-8-7-12-3-5-13(26)6-4-12)16(22(31)32)11-34-23(14)36-24-21(30)20(29)19(28)17(10-25)35-24/h2-6,11,15,17,19-21,23-26,28-30H,7-10H2,1H3,(H,31,32)
• InChIKey: BSUNYCAAALCBNU-UHFFFAOYSA-N
• XLogP: -0.43
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	510.49
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?

The IUPAC name of 5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (CID 74191802) is 5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid.

What is the SMILES notation for 5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?

The canonical SMILES for 5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid is CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)OCCc1ccc(O)cc1.

What is the InChIKey of 5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?

The InChIKey is BSUNYCAAALCBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O12/c1-2-14-15(9-18(27)33-8-7-12-3-5-13(26)6-4-12)16(22(31)32)11-34-23(14)36-24-21(30)20(29)19(28)17(10-25)35-24/h2-6,11,15,17,19-21,23-26,28-30H,7-10H2,1H3,(H,31,32).

What are the key properties of 5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid?

5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid has a molecular weight of 510.49 g/mol, XLogP of -0.43, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid is sourced from PubChem (CID 74191802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).