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

C22H24O10 — CID 162870353

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

3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one (PubChem CID 162870353) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
• PubChem CID: 162870353
• Molecular Formula: C22H24O10
• Molecular Weight: 448.42 g/mol
• Exact Mass: 448.14
• IUPAC Name: 3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
• SMILES: COc1cc(C=CC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)ccc1O
• InChI: InChI=1S/C22H24O10/c1-30-17-8-11(3-7-15(17)25)2-6-14(24)13-5-4-12(9-16(13)26)31-22-21(29)20(28)19(27)18(10-23)32-22/h2-9,18-23,25-29H,10H2,1H3/t18-,19-,20+,21-,22-/m1/s1
• InChIKey: AXNUIICZMQNJJB-QMCAAQAGSA-N
• XLogP: 0.18
• TPSA: 166.14 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	448.42
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one (CID 162870353) is 3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one.

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

The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one is COc1cc(C=CC(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)ccc1O.

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

The InChIKey is AXNUIICZMQNJJB-QMCAAQAGSA-N. The full InChI is InChI=1S/C22H24O10/c1-30-17-8-11(3-7-15(17)25)2-6-14(24)13-5-4-12(9-16(13)26)31-22-21(29)20(28)19(27)18(10-23)32-22/h2-9,18-23,25-29H,10H2,1H3/t18-,19-,20+,21-,22-/m1/s1.

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

3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one has a molecular weight of 448.42 g/mol, XLogP of 0.18, 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)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 162870353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).