methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate

C37H47FO6Si — CID 54227098

IUPACmethyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate
SMILESCOC(=O)CC1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC2CCCCO2)CC1(CO)c1ccc(F)cc1
InChIInChI=1S/C37H47FO6Si/c1-36(2,3)45(29-13-7-5-8-14-29,30-15-9-6-10-16-30)43-25-31-32(23-34(40)41-4)37(26-39,27-18-20-28(38)21-19-27)24-33(31)44-35-17-11-12-22-42-35/h5-10,13-16,18-21,31-33,35,39H,11-12,17,22-26H2,1-4H3
InChIKeyQGPPWUBVGHJBBK-UHFFFAOYSA-N
MW634.86 g/mol
LogP5.74
Rot. Bonds11

About methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate

methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate (PubChem CID 54227098) has the molecular formula C37H47FO6Si and a molecular weight of 634.86 g/mol. Its IUPAC name is methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate
PubChem CID54227098
Molecular FormulaC37H47FO6Si
Molecular Weight634.86 g/mol
Exact Mass634.31
IUPAC Namemethyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate
SMILESCOC(=O)CC1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC2CCCCO2)CC1(CO)c1ccc(F)cc1
InChIInChI=1S/C37H47FO6Si/c1-36(2,3)45(29-13-7-5-8-14-29,30-15-9-6-10-16-30)43-25-31-32(23-34(40)41-4)37(26-39,27-18-20-28(38)21-19-27)24-33(31)44-35-17-11-12-22-42-35/h5-10,13-16,18-21,31-33,35,39H,11-12,17,22-26H2,1-4H3
InChIKeyQGPPWUBVGHJBBK-UHFFFAOYSA-N
XLogP5.74
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.86
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate?
The IUPAC name of methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate (CID 54227098) is methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate.
What is the SMILES notation for methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate?
The canonical SMILES for methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate is COC(=O)CC1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(OC2CCCCO2)CC1(CO)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate?
The InChIKey is QGPPWUBVGHJBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FO6Si/c1-36(2,3)45(29-13-7-5-8-14-29,30-15-9-6-10-16-30)43-25-31-32(23-34(40)41-4)37(26-39,27-18-20-28(38)21-19-27)24-33(31)44-35-17-11-12-22-42-35/h5-10,13-16,18-21,31-33,35,39H,11-12,17,22-26H2,1-4H3.
What are the key properties of methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate?
methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate has a molecular weight of 634.86 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetate is sourced from PubChem (CID 54227098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).