methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate

C21H24O10 — CID 102285665

About methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate

methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 102285665) has the molecular formula C21H24O10 and a molecular weight of 436.41 g/mol. Its IUPAC name is methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate
• PubChem CID: 102285665
• Molecular Formula: C21H24O10
• Molecular Weight: 436.41 g/mol
• Exact Mass: 436.14
• IUPAC Name: methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES: COC(=O)C1=COC(COC(C)=O)[C@@H](C=O)[C@@H]1CC(=O)OCCc1ccc(O)c(O)c1
• InChI: InChI=1S/C21H24O10/c1-12(23)30-11-19-15(9-22)14(16(10-31-19)21(27)28-2)8-20(26)29-6-5-13-3-4-17(24)18(25)7-13/h3-4,7,9-10,14-15,19,24-25H,5-6,8,11H2,1-2H3/t14-,15-,19?/m0/s1
• InChIKey: MLSHIXQAAOMUPZ-YIYRCGFGSA-N
• XLogP: 1.02
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.41
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate?

The IUPAC name of methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate (CID 102285665) is methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate.

What is the SMILES notation for methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate?

The canonical SMILES for methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate is COC(=O)C1=COC(COC(C)=O)[C@@H](C=O)[C@@H]1CC(=O)OCCc1ccc(O)c(O)c1.

What is the InChIKey of methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate?

The InChIKey is MLSHIXQAAOMUPZ-YIYRCGFGSA-N. The full InChI is InChI=1S/C21H24O10/c1-12(23)30-11-19-15(9-22)14(16(10-31-19)21(27)28-2)8-20(26)29-6-5-13-3-4-17(24)18(25)7-13/h3-4,7,9-10,14-15,19,24-25H,5-6,8,11H2,1-2H3/t14-,15-,19?/m0/s1.

What are the key properties of methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate?

methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 436.41 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-2-(acetyloxymethyl)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-formyl-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 102285665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).