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

C22H24O11 — CID 163186061

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

(E)-1-[2,4-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 163186061) has the molecular formula C22H24O11 and a molecular weight of 464.42 g/mol. Its IUPAC name is (E)-1-[2,4-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2,4-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 163186061
• Molecular Formula: C22H24O11
• Molecular Weight: 464.42 g/mol
• Exact Mass: 464.13
• IUPAC Name: (E)-1-[2,4-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(O)c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2O)cc1O
• InChI: InChI=1S/C22H24O11/c1-31-15-7-3-10(8-14(15)26)2-5-12(24)11-4-6-13(25)21(17(11)27)33-22-20(30)19(29)18(28)16(9-23)32-22/h2-8,16,18-20,22-23,25-30H,9H2,1H3/b5-2+/t16-,18-,19+,20-,22+/m0/s1
• InChIKey: YJCFSVZBHCWGJL-VXJKZRRKSA-N
• XLogP: -0.11
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	464.42
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-1-[2,4-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one (CID 163186061) is (E)-1-[2,4-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[2,4-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(O)c(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2O)cc1O.

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

The InChIKey is YJCFSVZBHCWGJL-VXJKZRRKSA-N. The full InChI is InChI=1S/C22H24O11/c1-31-15-7-3-10(8-14(15)26)2-5-12(24)11-4-6-13(25)21(17(11)27)33-22-20(30)19(29)18(28)16(9-23)32-22/h2-8,16,18-20,22-23,25-30H,9H2,1H3/b5-2+/t16-,18-,19+,20-,22+/m0/s1.

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

(E)-1-[2,4-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 464.42 g/mol, XLogP of -0.11, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2,4-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 163186061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).