2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

C41H44O17 — CID 99649188

About 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 99649188) has the molecular formula C41H44O17 and a molecular weight of 808.79 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• PubChem CID: 99649188
• Molecular Formula: C41H44O17
• Molecular Weight: 808.79 g/mol
• Exact Mass: 808.26
• IUPAC Name: 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES: O=C(/C=C/c1ccccc1)OC/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)c(O)c2)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1
• InChI: InChI=1S/C41H44O17/c42-21-33-36(49)37(50)38(51)41(57-33)58-40-26(14-17-53-34(47)11-8-23-4-2-1-3-5-23)27(20-35(48)54-15-12-24-6-9-29(43)31(45)18-24)28(22-56-40)39(52)55-16-13-25-7-10-30(44)32(46)19-25/h1-11,14,18-19,22,27,33,36-38,40-46,49-51H,12-13,15-17,20-21H2/b11-8+,26-14-/t27-,33+,36+,37-,38+,40-,41-/m0/s1
• InChIKey: WRSGLSMQZLBGNH-IPROSARMSA-N
• XLogP: 1.63
• TPSA: 268.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.79
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 99649188) is 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is O=C(/C=C/c1ccccc1)OC/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)c(O)c2)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The InChIKey is WRSGLSMQZLBGNH-IPROSARMSA-N. The full InChI is InChI=1S/C41H44O17/c42-21-33-36(49)37(50)38(51)41(57-33)58-40-26(14-17-53-34(47)11-8-23-4-2-1-3-5-23)27(20-35(48)54-15-12-24-6-9-29(43)31(45)18-24)28(22-56-40)39(52)55-16-13-25-7-10-30(44)32(46)19-25/h1-11,14,18-19,22,27,33,36-38,40-46,49-51H,12-13,15-17,20-21H2/b11-8+,26-14-/t27-,33+,36+,37-,38+,40-,41-/m0/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate has a molecular weight of 808.79 g/mol, XLogP of 1.63, 16 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 99649188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).