methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate

C33H44O19 — CID 102031344

About methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate

methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate (PubChem CID 102031344) has the molecular formula C33H44O19 and a molecular weight of 744.70 g/mol. Its IUPAC name is methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
• PubChem CID: 102031344
• Molecular Formula: C33H44O19
• Molecular Weight: 744.70 g/mol
• Exact Mass: 744.25
• IUPAC Name: methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
• SMILES: COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)/C(=C/COC(C)=O)[C@@H]1CC(=O)OCCc1ccc(O)cc1
• InChI: InChI=1S/C33H44O19/c1-15(36)46-10-8-18-19(11-23(38)47-9-7-16-3-5-17(37)6-4-16)20(30(44)45-2)14-48-31(18)52-33-28(43)29(25(40)22(13-35)50-33)51-32-27(42)26(41)24(39)21(12-34)49-32/h3-6,8,14,19,21-22,24-29,31-35,37,39-43H,7,9-13H2,1-2H3/b18-8+/t19-,21+,22+,24+,25+,26-,27+,28+,29-,31-,32-,33-/m0/s1
• InChIKey: GDBTUGHASAEWHN-NWROVMQRSA-N
• XLogP: -2.97
• TPSA: 286.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.70
LogP ≤ 5	-2.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?

The IUPAC name of methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate (CID 102031344) is methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate.

What is the SMILES notation for methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?

The canonical SMILES for methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)/C(=C/COC(C)=O)[C@@H]1CC(=O)OCCc1ccc(O)cc1.

What is the InChIKey of methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?

The InChIKey is GDBTUGHASAEWHN-NWROVMQRSA-N. The full InChI is InChI=1S/C33H44O19/c1-15(36)46-10-8-18-19(11-23(38)47-9-7-16-3-5-17(37)6-4-16)20(30(44)45-2)14-48-31(18)52-33-28(43)29(25(40)22(13-35)50-33)51-32-27(42)26(41)24(39)21(12-34)49-32/h3-6,8,14,19,21-22,24-29,31-35,37,39-43H,7,9-13H2,1-2H3/b18-8+/t19-,21+,22+,24+,25+,26-,27+,28+,29-,31-,32-,33-/m0/s1.

What are the key properties of methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate?

methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate has a molecular weight of 744.70 g/mol, XLogP of -2.97, 14 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,5E,6S)-5-(2-acetyloxyethylidene)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 102031344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).