methyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate

C24H39FO5Si — CID 54062642

IUPACmethyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
SMILESCOC(=O)CC(=O)CC(O)(CCc1ccc(F)cc1CO[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C24H39FO5Si/c1-17(2)24(28,15-21(26)14-22(27)29-6)12-11-18-9-10-20(25)13-19(18)16-30-31(7,8)23(3,4)5/h9-10,13,17,28H,11-12,14-16H2,1-8H3
InChIKeyMAUUPXLBYZMFKP-UHFFFAOYSA-N
MW454.66 g/mol
LogP5.19
Rot. Bonds11

About methyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate

methyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate (PubChem CID 54062642) has the molecular formula C24H39FO5Si and a molecular weight of 454.66 g/mol. Its IUPAC name is methyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
PubChem CID54062642
Molecular FormulaC24H39FO5Si
Molecular Weight454.66 g/mol
Exact Mass454.26
IUPAC Namemethyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate
SMILESCOC(=O)CC(=O)CC(O)(CCc1ccc(F)cc1CO[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C24H39FO5Si/c1-17(2)24(28,15-21(26)14-22(27)29-6)12-11-18-9-10-20(25)13-19(18)16-30-31(7,8)23(3,4)5/h9-10,13,17,28H,11-12,14-16H2,1-8H3
InChIKeyMAUUPXLBYZMFKP-UHFFFAOYSA-N
XLogP5.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The IUPAC name of methyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate (CID 54062642) is methyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate.
What is the SMILES notation for methyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The canonical SMILES for methyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate is COC(=O)CC(=O)CC(O)(CCc1ccc(F)cc1CO[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of methyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
The InChIKey is MAUUPXLBYZMFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39FO5Si/c1-17(2)24(28,15-21(26)14-22(27)29-6)12-11-18-9-10-20(25)13-19(18)16-30-31(7,8)23(3,4)5/h9-10,13,17,28H,11-12,14-16H2,1-8H3.
What are the key properties of methyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate?
methyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate has a molecular weight of 454.66 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorophenyl]ethyl]-5-hydroxy-6-methyl-3-oxoheptanoate is sourced from PubChem (CID 54062642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).