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

C21H22O9 — CID 24721139

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

(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one (PubChem CID 24721139) has the molecular formula C21H22O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
• PubChem CID: 24721139
• Molecular Formula: C21H22O9
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.13
• IUPAC Name: (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(O)cc1)c1ccc(OC2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
• InChI: InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17?,18-,19+,20-,21?/m1/s1
• InChIKey: XQWFHGOIUZFQPJ-QVYZETOASA-N
• XLogP: 0.17
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.40
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one (CID 24721139) is (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(O)cc1)c1ccc(OC2OC(CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O.

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

The InChIKey is XQWFHGOIUZFQPJ-QVYZETOASA-N. The full InChI is InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17?,18-,19+,20-,21?/m1/s1.

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

(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one has a molecular weight of 418.40 g/mol, XLogP of 0.17, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 24721139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).