3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile

C21H27NO10 — CID 20979867

About 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile

3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile (PubChem CID 20979867) has the molecular formula C21H27NO10 and a molecular weight of 453.44 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile.

Molecular Properties

• Compound Name: 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
• PubChem CID: 20979867
• Molecular Formula: C21H27NO10
• Molecular Weight: 453.44 g/mol
• Exact Mass: 453.16
• IUPAC Name: 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
• SMILES: CC(C#N)=CCOC1OC(CO)C(O)C(O)C1O.COc1cc(C=CC(=O)O)ccc1O
• InChI: InChI=1S/C11H17NO6.C10H10O4/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,7-11,13-16H,3,5H2,1H3;2-6,11H,1H3,(H,12,13)
• InChIKey: FIOZSVNAMCJLQO-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 189.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.44
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	6
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 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile?

The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile (CID 20979867) is 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile.

What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile?

The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile is CC(C#N)=CCOC1OC(CO)C(O)C(O)C1O.COc1cc(C=CC(=O)O)ccc1O.

What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile?

The InChIKey is FIOZSVNAMCJLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6.C10H10O4/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11;1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,7-11,13-16H,3,5H2,1H3;2-6,11H,1H3,(H,12,13).

What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile?

3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile has a molecular weight of 453.44 g/mol, XLogP of -0.23, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile is sourced from PubChem (CID 20979867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).