methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate

C17H32O4Si — CID 134906162

IUPACmethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)C
InChIInChI=1S/C17H32O4Si/c1-11(2)9-12-14(21-22(7,8)17(3,4)5)10-13(18)15(12)16(19)20-6/h11-12,14-15H,9-10H2,1-8H3/t12-,14-,15+/m0/s1
InChIKeyLTNWKACWVAIXRI-AEGPPILISA-N
MW328.53 g/mol
LogP3.80
Rot. Bonds5

About methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate

methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate (PubChem CID 134906162) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate
PubChem CID134906162
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Namemethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)C
InChIInChI=1S/C17H32O4Si/c1-11(2)9-12-14(21-22(7,8)17(3,4)5)10-13(18)15(12)16(19)20-6/h11-12,14-15H,9-10H2,1-8H3/t12-,14-,15+/m0/s1
InChIKeyLTNWKACWVAIXRI-AEGPPILISA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate with MolForge

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Related Compounds

methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate
CID 15224617
propan-2-yl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 56961902
methyl (5S)-7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-(3-oxooctyl)cyclopentyl]-5-fluoro-6-oxoheptanoate
CID 88445821
butyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopentyl]heptanoate
CID 173576484
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
Methyl (2rs,5s)-5-[t-butyl(dimethyl)silyloxy]-2-hexyl-3-oxodecanoate
CID 129750920
Methyl (2rs,5s)-5-{[t-butyl(dimethyl)silyl]-oxy}-2-hexyl-3-oxohexadecanoate
CID 129758585
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-oxocyclopentane-1-carboxylate
CID 134905985
methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate
CID 166444492
Methyl 3-(2-(3-oxooctyl)-3,5-bis[(trimethylsilyl)oxy]cyclopentyl)propanoate
CID 620294
Methyl 8-(2-(3-methoxy-3-oxopropyl)-3,5-bis[(trimethylsilyl)oxy]cyclopentyl)-6-oxooctanoate
CID 620295
methyl (1S,2S,3aS,5S,6S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-[(2-methylpropan-2-yl)oxy]-8-oxo-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene-2-carboxylate
CID 10938846

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate (CID 134906162) is methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate is COC(=O)[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(C)C.
What is the InChIKey of methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate?
The InChIKey is LTNWKACWVAIXRI-AEGPPILISA-N. The full InChI is InChI=1S/C17H32O4Si/c1-11(2)9-12-14(21-22(7,8)17(3,4)5)10-13(18)15(12)16(19)20-6/h11-12,14-15H,9-10H2,1-8H3/t12-,14-,15+/m0/s1.
What are the key properties of methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate?
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate has a molecular weight of 328.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134906162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).