2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane

C30H32O6 — CID 144768043

About 2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane

2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane (PubChem CID 144768043) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane.

Molecular Properties

• Compound Name: 2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane
• PubChem CID: 144768043
• Molecular Formula: C30H32O6
• Molecular Weight: 488.58 g/mol
• Exact Mass: 488.22
• IUPAC Name: 2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane
• SMILES: C1CCOC1.Cc1cc(O)c2c(c1-c1cccc(COc3ccc4c(c3)OCC4CC(=O)O)c1)CC2
• InChI: InChI=1S/C26H24O5.C4H8O/c1-15-9-23(27)21-7-8-22(21)26(15)17-4-2-3-16(10-17)13-30-19-5-6-20-18(11-25(28)29)14-31-24(20)12-19;1-2-4-5-3-1/h2-6,9-10,12,18,27H,7-8,11,13-14H2,1H3,(H,28,29);1-4H2
• InChIKey: KBFIYYHWZOQFKK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane?

The IUPAC name of 2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane (CID 144768043) is 2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane.

What is the SMILES notation for 2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane?

The canonical SMILES for 2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane is C1CCOC1.Cc1cc(O)c2c(c1-c1cccc(COc3ccc4c(c3)OCC4CC(=O)O)c1)CC2.

What is the InChIKey of 2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane?

The InChIKey is KBFIYYHWZOQFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O5.C4H8O/c1-15-9-23(27)21-7-8-22(21)26(15)17-4-2-3-16(10-17)13-30-19-5-6-20-18(11-25(28)29)14-31-24(20)12-19;1-2-4-5-3-1/h2-6,9-10,12,18,27H,7-8,11,13-14H2,1H3,(H,28,29);1-4H2.

What are the key properties of 2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane?

2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane has a molecular weight of 488.58 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid;oxolane is sourced from PubChem (CID 144768043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).