methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate

C35H42O5S — CID 58082957

About methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate

methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate (PubChem CID 58082957) has the molecular formula C35H42O5S and a molecular weight of 574.78 g/mol. Its IUPAC name is methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate
• PubChem CID: 58082957
• Molecular Formula: C35H42O5S
• Molecular Weight: 574.78 g/mol
• Exact Mass: 574.28
• IUPAC Name: methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate
• SMILES: COC(=O)CC1c2ccc(CCc3cccc(-c4c(C)cc(OCCCS(C)(=O)=O)cc4C)c3C)cc2CC12CC2
• InChI: InChI=1S/C35H42O5S/c1-23-18-29(40-16-7-17-41(5,37)38)19-24(2)34(23)30-9-6-8-27(25(30)3)12-10-26-11-13-31-28(20-26)22-35(14-15-35)32(31)21-33(36)39-4/h6,8-9,11,13,18-20,32H,7,10,12,14-17,21-22H2,1-5H3
• InChIKey: PAYNYMPVMWZANN-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate?

The IUPAC name of methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate (CID 58082957) is methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate.

What is the SMILES notation for methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate?

The canonical SMILES for methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate is COC(=O)CC1c2ccc(CCc3cccc(-c4c(C)cc(OCCCS(C)(=O)=O)cc4C)c3C)cc2CC12CC2.

What is the InChIKey of methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate?

The InChIKey is PAYNYMPVMWZANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O5S/c1-23-18-29(40-16-7-17-41(5,37)38)19-24(2)34(23)30-9-6-8-27(25(30)3)12-10-26-11-13-31-28(20-26)22-35(14-15-35)32(31)21-33(36)39-4/h6,8-9,11,13,18-20,32H,7,10,12,14-17,21-22H2,1-5H3.

What are the key properties of methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate?

methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate has a molecular weight of 574.78 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[2-[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]ethyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetate is sourced from PubChem (CID 58082957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).