[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate

C20H26O12 — CID 11259654

About [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate

[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate (PubChem CID 11259654) has the molecular formula C20H26O12 and a molecular weight of 458.42 g/mol. Its IUPAC name is [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate
• PubChem CID: 11259654
• Molecular Formula: C20H26O12
• Molecular Weight: 458.42 g/mol
• Exact Mass: 458.14
• IUPAC Name: [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate
• SMILES: CC(=O)Oc1ccc(/C=C/C(=O)OCC(O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
• InChI: InChI=1S/C20H26O12/c1-10(22)31-14-4-2-11(6-13(14)24)3-5-16(25)29-8-12(23)9-30-20-19(28)18(27)17(26)15(7-21)32-20/h2-6,12,15,17-21,23-24,26-28H,7-9H2,1H3/b5-3+/t12?,15-,17-,18+,19-,20-/m1/s1
• InChIKey: UWIXNZGLUYYNRV-QGFAGMBISA-N
• XLogP: -1.95
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	458.42
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate (CID 11259654) is [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)OCC(O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O.

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

The InChIKey is UWIXNZGLUYYNRV-QGFAGMBISA-N. The full InChI is InChI=1S/C20H26O12/c1-10(22)31-14-4-2-11(6-13(14)24)3-5-16(25)29-8-12(23)9-30-20-19(28)18(27)17(26)15(7-21)32-20/h2-6,12,15,17-21,23-24,26-28H,7-9H2,1H3/b5-3+/t12?,15-,17-,18+,19-,20-/m1/s1.

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

[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate has a molecular weight of 458.42 g/mol, XLogP of -1.95, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-acetyloxy-3-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 11259654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).