3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one

C23H46O3Si — CID 10971355

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one
SMILESCCCCCC(CC(=O)C1CC[C@@](C)(O)[C@H]1C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O3Si/c1-10-11-12-13-18(26-27(8,9)22(4,5)6)16-20(24)19-14-15-23(7,25)21(19)17(2)3/h17-19,21,25H,10-16H2,1-9H3/t18?,19?,21-,23+/m0/s1
InChIKeyYGQGPJAKRJPSDI-XTRIYOEBSA-N
MW398.70 g/mol
LogP6.35
Rot. Bonds10

About 3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one

3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one (PubChem CID 10971355) has the molecular formula C23H46O3Si and a molecular weight of 398.70 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one
PubChem CID10971355
Molecular FormulaC23H46O3Si
Molecular Weight398.70 g/mol
Exact Mass398.32
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one
SMILESCCCCCC(CC(=O)C1CC[C@@](C)(O)[C@H]1C(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O3Si/c1-10-11-12-13-18(26-27(8,9)22(4,5)6)16-20(24)19-14-15-23(7,25)21(19)17(2)3/h17-19,21,25H,10-16H2,1-9H3/t18?,19?,21-,23+/m0/s1
InChIKeyYGQGPJAKRJPSDI-XTRIYOEBSA-N
XLogP6.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.70
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid
CID 68285320
7-[3-[Tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoic acid
CID 77463141
7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]-2-propan-2-ylheptanoic acid
CID 89766561
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(4,4-difluoro-3-oxooctyl)-2-heptylcyclopentan-1-one
CID 149742278
trans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one
CID 11151612
(1S,12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadecane-3,14-dione
CID 11475338
(2R,3S,4R)-3-acetyl-2-hydroxy-2-methyl-4-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one
CID 135005691
(2R,3R,4R)-3-acetyl-2-hydroxy-2-methyl-4-[tri(propan-2-yl)silyloxymethyl]cyclopentan-1-one
CID 154714521
3-Butyl-4-[butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one
CID 21296226
3-Butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one
CID 21296236
3-Butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybutyl)cyclopentan-1-one
CID 70515187
3-Butyl-4-[butyl(dimethyl)silyl]oxy-2-(4-hydroxybutyl)cyclopentan-1-one
CID 70516869

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one (CID 10971355) is 3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one is CCCCCC(CC(=O)C1CC[C@@](C)(O)[C@H]1C(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one?
The InChIKey is YGQGPJAKRJPSDI-XTRIYOEBSA-N. The full InChI is InChI=1S/C23H46O3Si/c1-10-11-12-13-18(26-27(8,9)22(4,5)6)16-20(24)19-14-15-23(7,25)21(19)17(2)3/h17-19,21,25H,10-16H2,1-9H3/t18?,19?,21-,23+/m0/s1.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one?
3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one has a molecular weight of 398.70 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one is sourced from PubChem (CID 10971355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).