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

C13H24O3Si — CID 11149544

IUPAC(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
SMILESC[C@@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C=O
InChIInChI=1S/C13H24O3Si/c1-9-10(8-14)12(7-11(9)15)16-17(5,6)13(2,3)4/h8-10,12H,7H2,1-6H3/t9-,10-,12-/m0/s1
InChIKeyMRVSMOJCGCBADE-NHCYSSNCSA-N
MW256.42 g/mol
LogP2.80
Rot. Bonds3

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

(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde (PubChem CID 11149544) has the molecular formula C13H24O3Si and a molecular weight of 256.42 g/mol. Its IUPAC name is (1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
PubChem CID11149544
Molecular FormulaC13H24O3Si
Molecular Weight256.42 g/mol
Exact Mass256.15
IUPAC Name(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
SMILESC[C@@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C=O
InChIInChI=1S/C13H24O3Si/c1-9-10(8-14)12(7-11(9)15)16-17(5,6)13(2,3)4/h8-10,12H,7H2,1-6H3/t9-,10-,12-/m0/s1
InChIKeyMRVSMOJCGCBADE-NHCYSSNCSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(2S,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-1-enyl]-2-methylcyclopentan-1-one
CID 11271463
7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid
CID 18594733
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 124639963
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one
CID 102300600
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidin-2-one
CID 91297949
3-[2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]-2-methylprop-2-enal
CID 139608774
(3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclohexan-1-one
CID 11165096
(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-one
CID 15633274
(2S)-3-[tert-butyl(dimethyl)silyl]oxyoxolane-2-carbaldehyde
CID 168819907

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde?
The IUPAC name of (1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde (CID 11149544) is (1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde.
What is the SMILES notation for (1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde?
The canonical SMILES for (1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde is C[C@@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C=O.
What is the InChIKey of (1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde?
The InChIKey is MRVSMOJCGCBADE-NHCYSSNCSA-N. The full InChI is InChI=1S/C13H24O3Si/c1-9-10(8-14)12(7-11(9)15)16-17(5,6)13(2,3)4/h8-10,12H,7H2,1-6H3/t9-,10-,12-/m0/s1.
What are the key properties of (1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde?
(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde has a molecular weight of 256.42 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde is sourced from PubChem (CID 11149544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).