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

C28H28O9 — CID 11799784

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

(E)-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 11799784) has the molecular formula C28H28O9 and a molecular weight of 508.52 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
• PubChem CID: 11799784
• Molecular Formula: C28H28O9
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.17
• IUPAC Name: (E)-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C28H28O9/c29-15-23-25(32)26(33)27(34)28(37-23)36-22-8-4-7-20(30)24(22)21(31)14-11-17-9-12-19(13-10-17)35-16-18-5-2-1-3-6-18/h1-14,23,25-30,32-34H,15-16H2/b14-11+/t23-,25-,26+,27-,28-/m1/s1
• InChIKey: YYHFUFXQYFSOMB-BFMYGVAXSA-N
• XLogP: 2.05
• TPSA: 145.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	5
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)-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (CID 11799784) is (E)-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is YYHFUFXQYFSOMB-BFMYGVAXSA-N. The full InChI is InChI=1S/C28H28O9/c29-15-23-25(32)26(33)27(34)28(37-23)36-22-8-4-7-20(30)24(22)21(31)14-11-17-9-12-19(13-10-17)35-16-18-5-2-1-3-6-18/h1-14,23,25-30,32-34H,15-16H2/b14-11+/t23-,25-,26+,27-,28-/m1/s1.

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

(E)-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 508.52 g/mol, XLogP of 2.05, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 11799784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).