methyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate

C26H44O6SSi — CID 59468129

IUPACmethyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC3CCCCO3)C[C@@H]2O)s1
InChIInChI=1S/C26H44O6SSi/c1-26(2,3)34(5,6)31-17-20-19(11-9-10-18-13-14-23(33-18)25(28)29-4)21(27)16-22(20)32-24-12-7-8-15-30-24/h13-14,19-22,24,27H,7-12,15-17H2,1-6H3/t19-,20-,21+,22-,24?/m1/s1
InChIKeyJNLWXAQGFMNSLJ-NDUFDKTRSA-N
MW512.79 g/mol
LogP5.79
Rot. Bonds10

About methyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 59468129) has the molecular formula C26H44O6SSi and a molecular weight of 512.79 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID59468129
Molecular FormulaC26H44O6SSi
Molecular Weight512.79 g/mol
Exact Mass512.26
IUPAC Namemethyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC3CCCCO3)C[C@@H]2O)s1
InChIInChI=1S/C26H44O6SSi/c1-26(2,3)34(5,6)31-17-20-19(11-9-10-18-13-14-23(33-18)25(28)29-4)21(27)16-22(20)32-24-12-7-8-15-30-24/h13-14,19-22,24,27H,7-12,15-17H2,1-6H3/t19-,20-,21+,22-,24?/m1/s1
InChIKeyJNLWXAQGFMNSLJ-NDUFDKTRSA-N
XLogP5.79
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.79
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate (CID 59468129) is methyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](OC3CCCCO3)C[C@@H]2O)s1.
What is the InChIKey of methyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is JNLWXAQGFMNSLJ-NDUFDKTRSA-N. The full InChI is InChI=1S/C26H44O6SSi/c1-26(2,3)34(5,6)31-17-20-19(11-9-10-18-13-14-23(33-18)25(28)29-4)21(27)16-22(20)32-24-12-7-8-15-30-24/h13-14,19-22,24,27H,7-12,15-17H2,1-6H3/t19-,20-,21+,22-,24?/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 512.79 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 59468129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).