(4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one

C26H23F3O5 — CID 90790572

About (4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one

(4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one (PubChem CID 90790572) has the molecular formula C26H23F3O5 and a molecular weight of 472.46 g/mol. Its IUPAC name is (4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one.

Molecular Properties

• Compound Name: (4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
• PubChem CID: 90790572
• Molecular Formula: C26H23F3O5
• Molecular Weight: 472.46 g/mol
• Exact Mass: 472.15
• IUPAC Name: (4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
• SMILES: O=C1O[C@@H](c2ccccc2)CC=CCCC=CC(CC(=O)C(F)(F)F)=Cc2cc(O)cc(O)c21
• InChI: InChI=1S/C26H23F3O5/c27-26(28,29)23(32)14-17-9-5-2-1-3-8-12-22(18-10-6-4-7-11-18)34-25(33)24-19(13-17)15-20(30)16-21(24)31/h3-11,13,15-16,22,30-31H,1-2,12,14H2/t22-/m1/s1
• InChIKey: ZCQXPBQXXGJDMK-JOCHJYFZSA-N
• XLogP: 6.20
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.46
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?

The IUPAC name of (4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one (CID 90790572) is (4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one.

What is the SMILES notation for (4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?

The canonical SMILES for (4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one is O=C1O[C@@H](c2ccccc2)CC=CCCC=CC(CC(=O)C(F)(F)F)=Cc2cc(O)cc(O)c21.

What is the InChIKey of (4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?

The InChIKey is ZCQXPBQXXGJDMK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23F3O5/c27-26(28,29)23(32)14-17-9-5-2-1-3-8-12-22(18-10-6-4-7-11-18)34-25(33)24-19(13-17)15-20(30)16-21(24)31/h3-11,13,15-16,22,30-31H,1-2,12,14H2/t22-/m1/s1.

What are the key properties of (4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?

(4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one has a molecular weight of 472.46 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-16,18-dihydroxy-4-phenyl-12-(3,3,3-trifluoro-2-oxopropyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one is sourced from PubChem (CID 90790572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).