methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

C27H34O13 — CID 163185297

About methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 163185297) has the molecular formula C27H34O13 and a molecular weight of 566.56 g/mol. Its IUPAC name is methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• PubChem CID: 163185297
• Molecular Formula: C27H34O13
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.20
• IUPAC Name: methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(OC)c1
• InChI: InChI=1S/C27H34O13/c1-4-15-16(9-10-37-21(30)8-6-14-5-7-18(29)19(11-14)35-2)17(25(34)36-3)13-38-26(15)40-27-24(33)23(32)22(31)20(12-28)39-27/h4-8,11,13,15-16,20,22-24,26-29,31-33H,1,9-10,12H2,2-3H3/b8-6+/t15-,16+,20-,22-,23+,24-,26+,27+/m1/s1
• InChIKey: KEKNHVHEPJLKLM-SJRRDTHRSA-N
• XLogP: -0.00
• TPSA: 190.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The IUPAC name of methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 163185297) is methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate.

What is the SMILES notation for methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The canonical SMILES for methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(OC)c1.

What is the InChIKey of methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

The InChIKey is KEKNHVHEPJLKLM-SJRRDTHRSA-N. The full InChI is InChI=1S/C27H34O13/c1-4-15-16(9-10-37-21(30)8-6-14-5-7-18(29)19(11-14)35-2)17(25(34)36-3)13-38-26(15)40-27-24(33)23(32)22(31)20(12-28)39-27/h4-8,11,13,15-16,20,22-24,26-29,31-33H,1,9-10,12H2,2-3H3/b8-6+/t15-,16+,20-,22-,23+,24-,26+,27+/m1/s1.

What are the key properties of methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate?

methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 566.56 g/mol, XLogP of -0.00, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 163185297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).