methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate

C42H52O12S — CID 91461825

About methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate

methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate (PubChem CID 91461825) has the molecular formula C42H52O12S and a molecular weight of 780.93 g/mol. Its IUPAC name is methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate
• PubChem CID: 91461825
• Molecular Formula: C42H52O12S
• Molecular Weight: 780.93 g/mol
• Exact Mass: 780.32
• IUPAC Name: methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate
• SMILES: CCCC1COc2c(OCC(=O)OC)cccc21.CCCc1coc2c(OCC(=O)OC)cccc12.COC(=O)COc1cccc2c1OCC2CCSC
• InChI: InChI=1S/C14H18O4S.C14H18O4.C14H16O4/c1-16-13(15)9-17-12-5-3-4-11-10(6-7-19-2)8-18-14(11)12;2*1-3-5-10-8-18-14-11(10)6-4-7-12(14)17-9-13(15)16-2/h3-5,10H,6-9H2,1-2H3;4,6-7,10H,3,5,8-9H2,1-2H3;4,6-8H,3,5,9H2,1-2H3
• InChIKey: GAMRIGKYJLRRKZ-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 138.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.93
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate?

The IUPAC name of methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate (CID 91461825) is methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate.

What is the SMILES notation for methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate?

The canonical SMILES for methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate is CCCC1COc2c(OCC(=O)OC)cccc21.CCCc1coc2c(OCC(=O)OC)cccc12.COC(=O)COc1cccc2c1OCC2CCSC.

What is the InChIKey of methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate?

The InChIKey is GAMRIGKYJLRRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S.C14H18O4.C14H16O4/c1-16-13(15)9-17-12-5-3-4-11-10(6-7-19-2)8-18-14(11)12;2*1-3-5-10-8-18-14-11(10)6-4-7-12(14)17-9-13(15)16-2/h3-5,10H,6-9H2,1-2H3;4,6-7,10H,3,5,8-9H2,1-2H3;4,6-8H,3,5,9H2,1-2H3.

What are the key properties of methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate?

methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate has a molecular weight of 780.93 g/mol, XLogP of 7.92, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-(2-methylsulfanylethyl)-2,3-dihydro-1-benzofuran-7-yl]oxy]acetate;methyl 2-[(3-propyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[(3-propyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetate is sourced from PubChem (CID 91461825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).