[(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate

C21H25NO9 — CID 118052189

About [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate

[(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate (PubChem CID 118052189) has the molecular formula C21H25NO9 and a molecular weight of 435.43 g/mol. Its IUPAC name is [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate
• PubChem CID: 118052189
• Molecular Formula: C21H25NO9
• Molecular Weight: 435.43 g/mol
• Exact Mass: 435.15
• IUPAC Name: [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate
• SMILES: Cc1ccc(/C=C/C(=O)OC/C(C#N)=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
• InChI: InChI=1S/C21H25NO9/c1-12-2-3-13(8-15(12)24)4-5-17(25)30-11-14(9-22)6-7-29-21-20(28)19(27)18(26)16(10-23)31-21/h2-6,8,16,18-21,23-24,26-28H,7,10-11H2,1H3/b5-4+,14-6+/t16-,18-,19+,20-,21-/m1/s1
• InChIKey: APKIBUYWWXRFOB-MNSISSOHSA-N
• XLogP: -0.48
• TPSA: 169.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.43
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate?

The IUPAC name of [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate (CID 118052189) is [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate.

What is the SMILES notation for [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate?

The canonical SMILES for [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OC/C(C#N)=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O.

What is the InChIKey of [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate?

The InChIKey is APKIBUYWWXRFOB-MNSISSOHSA-N. The full InChI is InChI=1S/C21H25NO9/c1-12-2-3-13(8-15(12)24)4-5-17(25)30-11-14(9-22)6-7-29-21-20(28)19(27)18(26)16(10-23)31-21/h2-6,8,16,18-21,23-24,26-28H,7,10-11H2,1H3/b5-4+,14-6+/t16-,18-,19+,20-,21-/m1/s1.

What are the key properties of [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate?

[(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate has a molecular weight of 435.43 g/mol, XLogP of -0.48, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 118052189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).