[2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate

C22H30O11 — CID 171320096

About [2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate

[2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate (PubChem CID 171320096) has the molecular formula C22H30O11 and a molecular weight of 470.47 g/mol. Its IUPAC name is [2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate
• PubChem CID: 171320096
• Molecular Formula: C22H30O11
• Molecular Weight: 470.47 g/mol
• Exact Mass: 470.18
• IUPAC Name: [2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate
• SMILES: CC(=O)OC(COC(=O)C(C)=C(C)c1ccc(O)cc1)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C22H30O11/c1-11(14-4-6-15(25)7-5-14)12(2)21(29)30-9-16(32-13(3)24)10-31-22-20(28)19(27)18(26)17(8-23)33-22/h4-7,16-20,22-23,25-28H,8-10H2,1-3H3
• InChIKey: CECBSUITILERBB-UHFFFAOYSA-N
• XLogP: -0.52
• TPSA: 172.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.47
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate?

The IUPAC name of [2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate (CID 171320096) is [2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate.

What is the SMILES notation for [2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate?

The canonical SMILES for [2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate is CC(=O)OC(COC(=O)C(C)=C(C)c1ccc(O)cc1)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate?

The InChIKey is CECBSUITILERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O11/c1-11(14-4-6-15(25)7-5-14)12(2)21(29)30-9-16(32-13(3)24)10-31-22-20(28)19(27)18(26)17(8-23)33-22/h4-7,16-20,22-23,25-28H,8-10H2,1-3H3.

What are the key properties of [2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate?

[2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate has a molecular weight of 470.47 g/mol, XLogP of -0.52, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)-2-methylbut-2-enoate is sourced from PubChem (CID 171320096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).