methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

C35H40O16 — CID 162994599

About methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (PubChem CID 162994599) has the molecular formula C35H40O16 and a molecular weight of 716.69 g/mol. Its IUPAC name is methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• PubChem CID: 162994599
• Molecular Formula: C35H40O16
• Molecular Weight: 716.69 g/mol
• Exact Mass: 716.23
• IUPAC Name: methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]2O)C(=CCOC(=O)C=Cc2ccc(O)c(OC)c2)[C@@H]1CC(=O)OCCc1ccc(O)cc1
• InChI: InChI=1S/C35H40O16/c1-45-26-15-20(5-9-25(26)38)6-10-28(39)47-14-12-22-23(16-29(40)48-13-11-19-3-7-21(37)8-4-19)24(33(44)46-2)18-49-34(22)51-35-32(43)31(42)30(41)27(17-36)50-35/h3-10,12,15,18,23,27,30-32,34-38,41-43H,11,13-14,16-17H2,1-2H3/t23-,27+,30+,31-,32+,34-,35+/m0/s1
• InChIKey: WLHSFQLAXGWXHD-BDARYXFESA-N
• XLogP: 0.61
• TPSA: 237.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.69
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The IUPAC name of methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate (CID 162994599) is methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate.

What is the SMILES notation for methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The canonical SMILES for methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]2O)C(=CCOC(=O)C=Cc2ccc(O)c(OC)c2)[C@@H]1CC(=O)OCCc1ccc(O)cc1.

What is the InChIKey of methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

The InChIKey is WLHSFQLAXGWXHD-BDARYXFESA-N. The full InChI is InChI=1S/C35H40O16/c1-45-26-15-20(5-9-25(26)38)6-10-28(39)47-14-12-22-23(16-29(40)48-13-11-19-3-7-21(37)8-4-19)24(33(44)46-2)18-49-34(22)51-35-32(43)31(42)30(41)27(17-36)50-35/h3-10,12,15,18,23,27,30-32,34-38,41-43H,11,13-14,16-17H2,1-2H3/t23-,27+,30+,31-,32+,34-,35+/m0/s1.

What are the key properties of methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate?

methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate has a molecular weight of 716.69 g/mol, XLogP of 0.61, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,6S)-5-[2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]ethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate is sourced from PubChem (CID 162994599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).