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

C22H24O9 — CID 71590683

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

(Z)-3-hydroxy-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-methylphenyl)prop-2-en-1-one (PubChem CID 71590683) has the molecular formula C22H24O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is (Z)-3-hydroxy-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-hydroxy-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-methylphenyl)prop-2-en-1-one
• PubChem CID: 71590683
• Molecular Formula: C22H24O9
• Molecular Weight: 432.43 g/mol
• Exact Mass: 432.14
• IUPAC Name: (Z)-3-hydroxy-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-methylphenyl)prop-2-en-1-one
• SMILES: Cc1cccc(/C(O)=C/C(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)c1
• InChI: InChI=1S/C22H24O9/c1-11-3-2-4-12(7-11)15(24)9-17(26)14-6-5-13(8-16(14)25)30-22-21(29)20(28)19(27)18(10-23)31-22/h2-9,18-25,27-29H,10H2,1H3/b15-9-/t18-,19-,20+,21-,22-/m1/s1
• InChIKey: LUQBYKQBALAVHZ-POHJANSLSA-N
• XLogP: 0.66
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.43
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-3-hydroxy-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-methylphenyl)prop-2-en-1-one (CID 71590683) is (Z)-3-hydroxy-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-methylphenyl)prop-2-en-1-one.

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

The canonical SMILES for (Z)-3-hydroxy-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-methylphenyl)prop-2-en-1-one is Cc1cccc(/C(O)=C/C(=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)c1.

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

The InChIKey is LUQBYKQBALAVHZ-POHJANSLSA-N. The full InChI is InChI=1S/C22H24O9/c1-11-3-2-4-12(7-11)15(24)9-17(26)14-6-5-13(8-16(14)25)30-22-21(29)20(28)19(27)18(10-23)31-22/h2-9,18-25,27-29H,10H2,1H3/b15-9-/t18-,19-,20+,21-,22-/m1/s1.

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

(Z)-3-hydroxy-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 432.43 g/mol, XLogP of 0.66, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-hydroxy-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 71590683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).