methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C32H34O6 — CID 123781449

About methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 123781449) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 123781449
• Molecular Formula: C32H34O6
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.24
• IUPAC Name: methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)CC1COc2cc(OCc3cccc(-c4c(C)cc(OCC5CCOC5)c5c4CC5)c3)ccc21
• InChI: InChI=1S/C32H34O6/c1-20-12-29(37-18-22-10-11-35-16-22)27-8-9-28(27)32(20)23-5-3-4-21(13-23)17-36-25-6-7-26-24(14-31(33)34-2)19-38-30(26)15-25/h3-7,12-13,15,22,24H,8-11,14,16-19H2,1-2H3
• InChIKey: UIBSGQIQKLTQPR-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 123781449) is methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(OCc3cccc(-c4c(C)cc(OCC5CCOC5)c5c4CC5)c3)ccc21.

What is the InChIKey of methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is UIBSGQIQKLTQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O6/c1-20-12-29(37-18-22-10-11-35-16-22)27-8-9-28(27)32(20)23-5-3-4-21(13-23)17-36-25-6-7-26-24(14-31(33)34-2)19-38-30(26)15-25/h3-7,12-13,15,22,24H,8-11,14,16-19H2,1-2H3.

What are the key properties of methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 514.62 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[[3-[3-methyl-5-(oxolan-3-ylmethoxy)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 123781449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).