methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate

C25H36O13 — CID 101452199

About methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate

methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate (PubChem CID 101452199) has the molecular formula C25H36O13 and a molecular weight of 544.55 g/mol. Its IUPAC name is methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate
• PubChem CID: 101452199
• Molecular Formula: C25H36O13
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.22
• IUPAC Name: methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate
• SMILES: CCC1C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OCC(C(=O)OC)C1CC(=O)OCCc1ccc(O)c(O)c1
• InChI: InChI=1S/C25H36O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h4-5,8,13-15,18,20-22,24-28,30-32H,3,6-7,9-11H2,1-2H3/t13?,14?,15?,18-,20-,21+,22-,24?,25?/m1/s1
• InChIKey: YOFWNAZHVPOQSJ-JQVVDEDOSA-N
• XLogP: -0.82
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate?

The IUPAC name of methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate (CID 101452199) is methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate.

What is the SMILES notation for methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate?

The canonical SMILES for methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate is CCC1C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OCC(C(=O)OC)C1CC(=O)OCCc1ccc(O)c(O)c1.

What is the InChIKey of methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate?

The InChIKey is YOFWNAZHVPOQSJ-JQVVDEDOSA-N. The full InChI is InChI=1S/C25H36O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h4-5,8,13-15,18,20-22,24-28,30-32H,3,6-7,9-11H2,1-2H3/t13?,14?,15?,18-,20-,21+,22-,24?,25?/m1/s1.

What are the key properties of methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate?

methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate has a molecular weight of 544.55 g/mol, XLogP of -0.82, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3-carboxylate is sourced from PubChem (CID 101452199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).