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

C36H45FO6Si — CID 19745383

IUPAC2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid
SMILESCC(C)(C)[Si](OCC1C(OC2CCCCO2)CC(CO)(c2ccc(F)cc2)C1CC(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H45FO6Si/c1-35(2,3)44(28-12-6-4-7-13-28,29-14-8-5-9-15-29)42-24-30-31(22-33(39)40)36(25-38,26-17-19-27(37)20-18-26)23-32(30)43-34-16-10-11-21-41-34/h4-9,12-15,17-20,30-32,34,38H,10-11,16,21-25H2,1-3H3,(H,39,40)
InChIKeyXUEXDGWYLZXYAT-UHFFFAOYSA-N
MW620.83 g/mol
LogP5.66
Rot. Bonds11

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

2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid (PubChem CID 19745383) has the molecular formula C36H45FO6Si and a molecular weight of 620.83 g/mol. Its IUPAC name is 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid
PubChem CID19745383
Molecular FormulaC36H45FO6Si
Molecular Weight620.83 g/mol
Exact Mass620.30
IUPAC Name2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid
SMILESCC(C)(C)[Si](OCC1C(OC2CCCCO2)CC(CO)(c2ccc(F)cc2)C1CC(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H45FO6Si/c1-35(2,3)44(28-12-6-4-7-13-28,29-14-8-5-9-15-29)42-24-30-31(22-33(39)40)36(25-38,26-17-19-27(37)20-18-26)23-32(30)43-34-16-10-11-21-41-34/h4-9,12-15,17-20,30-32,34,38H,10-11,16,21-25H2,1-3H3,(H,39,40)
InChIKeyXUEXDGWYLZXYAT-UHFFFAOYSA-N
XLogP5.66
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate
CID 57048518
methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate
CID 14675064
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxepan-3-yl] formate
CID 10949681
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-pentyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-3-one
CID 67858889
(4aR,5S,6R,7aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(oxan-2-yloxy)-7a-[(4-phenylphenyl)methyl]-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyran-3-ol
CID 14674954
methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate
CID 67857576
(2R,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-3-(oxan-2-yloxy)pent-4-en-1-ol
CID 10972716
2-[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920543
2-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920538
methyl (2S,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-methyl-3-(oxan-2-yloxy)pentanoate
CID 100984372
[(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 67797043
(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2R)-oxan-2-yl]ethanol
CID 15318695

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid?
The IUPAC name of 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid (CID 19745383) is 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid?
The canonical SMILES for 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid is CC(C)(C)[Si](OCC1C(OC2CCCCO2)CC(CO)(c2ccc(F)cc2)C1CC(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid?
The InChIKey is XUEXDGWYLZXYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FO6Si/c1-35(2,3)44(28-12-6-4-7-13-28,29-14-8-5-9-15-29)42-24-30-31(22-33(39)40)36(25-38,26-17-19-27(37)20-18-26)23-32(30)43-34-16-10-11-21-41-34/h4-9,12-15,17-20,30-32,34,38H,10-11,16,21-25H2,1-3H3,(H,39,40).
What are the key properties of 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid?
2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid has a molecular weight of 620.83 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid is sourced from PubChem (CID 19745383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).