methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate

C22H36O4SSi — CID 58182411

IUPACmethyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/CC2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2O)s1
InChIInChI=1S/C22H36O4SSi/c1-15-13-19(23)17(18(15)14-26-28(6,7)22(2,3)4)10-8-9-16-11-12-20(27-16)21(24)25-5/h8-9,11-12,15,17-19,23H,10,13-14H2,1-7H3/b9-8+/t15-,17?,18+,19+/m1/s1
InChIKeySWHCZVOAPVEMJU-IQQDDRAOSA-N
MW424.68 g/mol
LogP5.59
Rot. Bonds7

About methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate

methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate (PubChem CID 58182411) has the molecular formula C22H36O4SSi and a molecular weight of 424.68 g/mol. Its IUPAC name is methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate
PubChem CID58182411
Molecular FormulaC22H36O4SSi
Molecular Weight424.68 g/mol
Exact Mass424.21
IUPAC Namemethyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/CC2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2O)s1
InChIInChI=1S/C22H36O4SSi/c1-15-13-19(23)17(18(15)14-26-28(6,7)22(2,3)4)10-8-9-16-11-12-20(27-16)21(24)25-5/h8-9,11-12,15,17-19,23H,10,13-14H2,1-7H3/b9-8+/t15-,17?,18+,19+/m1/s1
InChIKeySWHCZVOAPVEMJU-IQQDDRAOSA-N
XLogP5.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.68
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate (CID 58182411) is methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate is COC(=O)c1ccc(/C=C/CC2[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2O)s1.
What is the InChIKey of methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate?
The InChIKey is SWHCZVOAPVEMJU-IQQDDRAOSA-N. The full InChI is InChI=1S/C22H36O4SSi/c1-15-13-19(23)17(18(15)14-26-28(6,7)22(2,3)4)10-8-9-16-11-12-20(27-16)21(24)25-5/h8-9,11-12,15,17-19,23H,10,13-14H2,1-7H3/b9-8+/t15-,17?,18+,19+/m1/s1.
What are the key properties of methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate?
methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate has a molecular weight of 424.68 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-methylcyclopentyl]prop-1-enyl]thiophene-2-carboxylate is sourced from PubChem (CID 58182411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).