methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate

C32H52O3SSi — CID 90440754

About methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate

methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate (PubChem CID 90440754) has the molecular formula C32H52O3SSi and a molecular weight of 544.92 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate.

Molecular Properties

• Compound Name: methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate
• PubChem CID: 90440754
• Molecular Formula: C32H52O3SSi
• Molecular Weight: 544.92 g/mol
• Exact Mass: 544.34
• IUPAC Name: methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate
• SMILES: COC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](C)c2cc3ccccc3s2)[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H52O3SSi/c1-23(30-22-25-15-13-14-17-29(25)36-30)19-20-26-24(2)21-28(35-37(7,8)32(3,4)5)27(26)16-11-9-10-12-18-31(33)34-6/h13-15,17,22-24,26-28H,9-12,16,18-21H2,1-8H3/t23-,24-,26+,27-,28+/m1/s1
• InChIKey: YIEXRMIEVXDHGT-SUUNGRLWSA-N
• XLogP: 9.96
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.92
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate?

The IUPAC name of methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate (CID 90440754) is methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate.

What is the SMILES notation for methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate?

The canonical SMILES for methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](C)c2cc3ccccc3s2)[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate?

The InChIKey is YIEXRMIEVXDHGT-SUUNGRLWSA-N. The full InChI is InChI=1S/C32H52O3SSi/c1-23(30-22-25-15-13-14-17-29(25)36-30)19-20-26-24(2)21-28(35-37(7,8)32(3,4)5)27(26)16-11-9-10-12-18-31(33)34-6/h13-15,17,22-24,26-28H,9-12,16,18-21H2,1-8H3/t23-,24-,26+,27-,28+/m1/s1.

What are the key properties of methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate?

methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate has a molecular weight of 544.92 g/mol, XLogP of 9.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(1R,2S,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)butyl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methylcyclopentyl]heptanoate is sourced from PubChem (CID 90440754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).