(E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol

C23H27BrO8 — CID 139077109

About (E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol

(E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol (PubChem CID 139077109) has the molecular formula C23H27BrO8 and a molecular weight of 511.37 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol.

Molecular Properties

• Compound Name: (E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol
• PubChem CID: 139077109
• Molecular Formula: C23H27BrO8
• Molecular Weight: 511.37 g/mol
• Exact Mass: 510.09
• IUPAC Name: (E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol
• SMILES: CCO.O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1)c1ccc(Br)cc1
• InChI: InChI=1S/C21H21BrO7.C2H6O/c22-14-6-4-13(5-7-14)16(24)10-3-12-1-8-15(9-2-12)28-21-20(27)19(26)18(25)17(11-23)29-21;1-2-3/h1-10,17-21,23,25-27H,11H2;3H,2H2,1H3/b10-3+;/t17-,18-,19-,20-,21-;/m1./s1
• InChIKey: LEOQSRUOVREJAA-HSHZMOFQSA-N
• XLogP: 1.52
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol?

The IUPAC name of (E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol (CID 139077109) is (E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol.

What is the SMILES notation for (E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol?

The canonical SMILES for (E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol is CCO.O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1)c1ccc(Br)cc1.

What is the InChIKey of (E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol?

The InChIKey is LEOQSRUOVREJAA-HSHZMOFQSA-N. The full InChI is InChI=1S/C21H21BrO7.C2H6O/c22-14-6-4-13(5-7-14)16(24)10-3-12-1-8-15(9-2-12)28-21-20(27)19(26)18(25)17(11-23)29-21;1-2-3/h1-10,17-21,23,25-27H,11H2;3H,2H2,1H3/b10-3+;/t17-,18-,19-,20-,21-;/m1./s1.

What are the key properties of (E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol?

(E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol has a molecular weight of 511.37 g/mol, XLogP of 1.52, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol is sourced from PubChem (CID 139077109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).