methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate

C17H30O4Si — CID 166444492

IUPACmethyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@]1(C)CC[C@H]2C(=O)C(C(=O)OC)C[C@H]21
InChIInChI=1S/C17H30O4Si/c1-6-22(7-2,8-3)21-17(4)10-9-12-14(17)11-13(15(12)18)16(19)20-5/h12-14H,6-11H2,1-5H3/t12-,13?,14-,17-/m1/s1
InChIKeyZFGYQSNLYNRJKM-GFSQRUHRSA-N
MW326.51 g/mol
LogP3.56
Rot. Bonds6

About methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate

methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate (PubChem CID 166444492) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate
PubChem CID166444492
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Namemethyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@]1(C)CC[C@H]2C(=O)C(C(=O)OC)C[C@H]21
InChIInChI=1S/C17H30O4Si/c1-6-22(7-2,8-3)21-17(4)10-9-12-14(17)11-13(15(12)18)16(19)20-5/h12-14H,6-11H2,1-5H3/t12-,13?,14-,17-/m1/s1
InChIKeyZFGYQSNLYNRJKM-GFSQRUHRSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.56
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'}

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Related Compounds

ethyl (3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 12816911
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate
CID 134906162
(3aS,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid
CID 22822076
ethyl (1S,3aS,4S,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate
CID 90441702
methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
CID 10404137
Methyl (1R,3R,3AR,6R,6AR)-6-acetyl-3-{[tert-butyl(dimethyl)silyl]oxy}-3-methyloctahydro-1-pentalenecarboxylate
CID 10713154
(1S,3R,3AR,6R,6AS)-Methyl 3-(tert-butyldimethylsilyloxy)-6-((R)-1-hydroxyethyl)-3-methyloctahydropentalene-1-carboxylate
CID 10784516
methyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
CID 11035222
methyl (1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-propan-2-ylcyclopentane-1-carboxylate
CID 11088340
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-propan-2-ylcyclopentane-1-carboxylate
CID 11109830
Methyl (1R,3R,3AR,6R,6AR)-6-acetyl-3-{[tert-butyl(dimethyl)silyl]oxy}octahydro-1-pentalenecarboxylate
CID 11759618
Methyl (1S,3R,3AR,6R,6AR)-6-acetyl-3-{[tert-butyl(dimethyl)silyl]oxy}-3-methyloctahydro-1-pentalenecarboxylate
CID 11792476

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate?
The IUPAC name of methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate (CID 166444492) is methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate.
What is the SMILES notation for methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate?
The canonical SMILES for methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate is CC[Si](CC)(CC)O[C@]1(C)CC[C@H]2C(=O)C(C(=O)OC)C[C@H]21.
What is the InChIKey of methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate?
The InChIKey is ZFGYQSNLYNRJKM-GFSQRUHRSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-6-22(7-2,8-3)21-17(4)10-9-12-14(17)11-13(15(12)18)16(19)20-5/h12-14H,6-11H2,1-5H3/t12-,13?,14-,17-/m1/s1.
What are the key properties of methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate?
methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate has a molecular weight of 326.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate is sourced from PubChem (CID 166444492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).