18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

C26H28O6 — CID 4678522

About 18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (PubChem CID 4678522) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is 18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

Molecular Properties

• Compound Name: 18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
• PubChem CID: 4678522
• Molecular Formula: C26H28O6
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.19
• IUPAC Name: 18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
• SMILES: CC1CCCC(=O)CCCC=Cc2cc(OCC(=O)c3ccccc3)cc(O)c2C(=O)O1
• InChI: InChI=1S/C26H28O6/c1-18-9-8-14-21(27)13-7-3-6-12-20-15-22(16-23(28)25(20)26(30)32-18)31-17-24(29)19-10-4-2-5-11-19/h2,4-6,10-12,15-16,18,28H,3,7-9,13-14,17H2,1H3
• InChIKey: ALQNIJCGTCZRDM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.50
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?

The IUPAC name of 18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (CID 4678522) is 18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

What is the SMILES notation for 18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?

The canonical SMILES for 18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is CC1CCCC(=O)CCCC=Cc2cc(OCC(=O)c3ccccc3)cc(O)c2C(=O)O1.

What is the InChIKey of 18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?

The InChIKey is ALQNIJCGTCZRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-18-9-8-14-21(27)13-7-3-6-12-20-15-22(16-23(28)25(20)26(30)32-18)31-17-24(29)19-10-4-2-5-11-19/h2,4-6,10-12,15-16,18,28H,3,7-9,13-14,17H2,1H3.

What are the key properties of 18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?

18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione has a molecular weight of 436.50 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is sourced from PubChem (CID 4678522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).