methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C30H43ClO7SSi — CID 59468157

About methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 59468157) has the molecular formula C30H43ClO7SSi and a molecular weight of 611.27 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
• PubChem CID: 59468157
• Molecular Formula: C30H43ClO7SSi
• Molecular Weight: 611.27 g/mol
• Exact Mass: 610.22
• IUPAC Name: methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1ccc(CCC[C@@H]2[C@@H](COc3cc(Cl)cc(COC(C)=O)c3)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O)s1
• InChI: InChI=1S/C30H43ClO7SSi/c1-19(32)36-17-20-13-21(31)15-22(14-20)37-18-25-24(10-8-9-23-11-12-28(39-23)29(34)35-5)26(33)16-27(25)38-40(6,7)30(2,3)4/h11-15,24-27,33H,8-10,16-18H2,1-7H3/t24-,25-,26+,27-/m1/s1
• InChIKey: FXOUSKJHJPGIGL-JVYGEBFASA-N
• XLogP: 7.04
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.27
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 59468157) is methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](COc3cc(Cl)cc(COC(C)=O)c3)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2O)s1.

What is the InChIKey of methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The InChIKey is FXOUSKJHJPGIGL-JVYGEBFASA-N. The full InChI is InChI=1S/C30H43ClO7SSi/c1-19(32)36-17-20-13-21(31)15-22(14-20)37-18-25-24(10-8-9-23-11-12-28(39-23)29(34)35-5)26(33)16-27(25)38-40(6,7)30(2,3)4/h11-15,24-27,33H,8-10,16-18H2,1-7H3/t24-,25-,26+,27-/m1/s1.

What are the key properties of methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 611.27 g/mol, XLogP of 7.04, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 59468157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).