(E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid

C28H26O6 — CID 163188197

About (E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid

(E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid (PubChem CID 163188197) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is (E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid.

Molecular Properties

• Compound Name: (E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid
• PubChem CID: 163188197
• Molecular Formula: C28H26O6
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.17
• IUPAC Name: (E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid
• SMILES: O=C(O)CCC/C=C/[C@H](c1ccccc1)c1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2
• InChI: InChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-12-6-2-7-13-19)28(33)26(21)20(18-10-4-1-5-11-18)14-8-3-9-15-25(31)32/h1-2,4-8,10-14,17,20,23,29,33H,3,9,15-16H2,(H,31,32)/b14-8+/t20-,23+/m1/s1
• InChIKey: JHLIRXZGNHHBHX-VKPJSVOQSA-N
• XLogP: 5.75
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid?

The IUPAC name of (E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid (CID 163188197) is (E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid.

What is the SMILES notation for (E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid?

The canonical SMILES for (E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid is O=C(O)CCC/C=C/[C@H](c1ccccc1)c1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2.

What is the InChIKey of (E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid?

The InChIKey is JHLIRXZGNHHBHX-VKPJSVOQSA-N. The full InChI is InChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-12-6-2-7-13-19)28(33)26(21)20(18-10-4-1-5-11-18)14-8-3-9-15-25(31)32/h1-2,4-8,10-14,17,20,23,29,33H,3,9,15-16H2,(H,31,32)/b14-8+/t20-,23+/m1/s1.

What are the key properties of (E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid?

(E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid has a molecular weight of 458.51 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid is sourced from PubChem (CID 163188197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).