[2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C20H23NO10 — CID 123447027

About [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 123447027) has the molecular formula C20H23NO10 and a molecular weight of 437.40 g/mol. Its IUPAC name is [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 123447027
• Molecular Formula: C20H23NO10
• Molecular Weight: 437.40 g/mol
• Exact Mass: 437.13
• IUPAC Name: [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: N#CC(=CCOC1OC(CO)C(O)C(O)C1O)COC(=O)C=Cc1ccc(O)c(O)c1
• InChI: InChI=1S/C20H23NO10/c21-8-12(5-6-29-20-19(28)18(27)17(26)15(9-22)31-20)10-30-16(25)4-2-11-1-3-13(23)14(24)7-11/h1-5,7,15,17-20,22-24,26-28H,6,9-10H2
• InChIKey: YZWOLRKFWACVBR-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 189.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	437.40
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 123447027) is [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is N#CC(=CCOC1OC(CO)C(O)C(O)C1O)COC(=O)C=Cc1ccc(O)c(O)c1.

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

The InChIKey is YZWOLRKFWACVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO10/c21-8-12(5-6-29-20-19(28)18(27)17(26)15(9-22)31-20)10-30-16(25)4-2-11-1-3-13(23)14(24)7-11/h1-5,7,15,17-20,22-24,26-28H,6,9-10H2.

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

[2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 437.40 g/mol, XLogP of -1.08, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 123447027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).