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

C27H30O5 — CID 3800132

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

16-[(4-ethenylphenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (PubChem CID 3800132) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is 16-[(4-ethenylphenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

Molecular Properties

• Compound Name: 16-[(4-ethenylphenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
• PubChem CID: 3800132
• Molecular Formula: C27H30O5
• Molecular Weight: 434.53 g/mol
• Exact Mass: 434.21
• IUPAC Name: 16-[(4-ethenylphenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
• SMILES: C=Cc1ccc(COc2cc(O)c3c(c2)C=CCCCC(=O)CCCC(C)OC3=O)cc1
• InChI: InChI=1S/C27H30O5/c1-3-20-12-14-21(15-13-20)18-31-24-16-22-9-5-4-6-10-23(28)11-7-8-19(2)32-27(30)26(22)25(29)17-24/h3,5,9,12-17,19,29H,1,4,6-8,10-11,18H2,2H3
• InChIKey: KDUWYIVQEQBTBF-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.53
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 16-[(4-ethenylphenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (CID 3800132) is 16-[(4-ethenylphenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

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

The canonical SMILES for 16-[(4-ethenylphenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is C=Cc1ccc(COc2cc(O)c3c(c2)C=CCCCC(=O)CCCC(C)OC3=O)cc1.

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

The InChIKey is KDUWYIVQEQBTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O5/c1-3-20-12-14-21(15-13-20)18-31-24-16-22-9-5-4-6-10-23(28)11-7-8-19(2)32-27(30)26(22)25(29)17-24/h3,5,9,12-17,19,29H,1,4,6-8,10-11,18H2,2H3.

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

16-[(4-ethenylphenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione has a molecular weight of 434.53 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[(4-ethenylphenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is sourced from PubChem (CID 3800132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).