methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-2-methylbut-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

C22H32O11 — CID 101495235

About methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-2-methylbut-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)-2-methylbut-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 101495235) has the molecular formula C22H32O11 and a molecular weight of 472.49 g/mol. Its IUPAC name is methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-2-methylbut-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)-2-methylbut-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: 101495235
• Molecular Formula: C22H32O11
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.19
• IUPAC Name: methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-2-methylbut-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)=C/C
• InChI: InChI=1S/C22H32O11/c1-5-11(3)19(27)30-8-7-13-12(6-2)21(31-10-14(13)20(28)29-4)33-22-18(26)17(25)16(24)15(9-23)32-22/h5-6,10,12-13,15-18,21-26H,2,7-9H2,1,3-4H3/b11-5+/t12-,13+,15-,16-,17+,18-,21+,22+/m1/s1
• InChIKey: KZUCANFYZTXXTF-XWJLQNSTSA-N
• XLogP: -0.47
• TPSA: 161.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-2-methylbut-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)-2-methylbut-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 101495235) is methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-2-methylbut-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)-2-methylbut-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)-2-methylbut-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)=C/C.

What is the InChIKey of methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-2-methylbut-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 KZUCANFYZTXXTF-XWJLQNSTSA-N. The full InChI is InChI=1S/C22H32O11/c1-5-11(3)19(27)30-8-7-13-12(6-2)21(31-10-14(13)20(28)29-4)33-22-18(26)17(25)16(24)15(9-23)32-22/h5-6,10,12-13,15-18,21-26H,2,7-9H2,1,3-4H3/b11-5+/t12-,13+,15-,16-,17+,18-,21+,22+/m1/s1.

What are the key properties of methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-2-methylbut-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)-2-methylbut-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 472.49 g/mol, XLogP of -0.47, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4S)-3-ethenyl-4-[2-[(E)-2-methylbut-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 101495235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).