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

C18H32O4Si — CID 11035222

IUPACmethyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C(C)=O)[C@@H]21
InChIInChI=1S/C18H32O4Si/c1-11(19)12-8-9-13-15(22-23(6,7)18(2,3)4)10-14(16(12)13)17(20)21-5/h12-16H,8-10H2,1-7H3/t12-,13-,14-,15+,16-/m0/s1
InChIKeyDRZWCLKDIQBWBH-GVRJEKJASA-N
MW340.54 g/mol
LogP3.80
Rot. Bonds4

About 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

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 (PubChem CID 11035222) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
PubChem CID11035222
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Namemethyl (1S,3R,3aR,6R,6aR)-6-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C(C)=O)[C@@H]21
InChIInChI=1S/C18H32O4Si/c1-11(19)12-8-9-13-15(22-23(6,7)18(2,3)4)10-14(16(12)13)17(20)21-5/h12-16H,8-10H2,1-7H3/t12-,13-,14-,15+,16-/m0/s1
InChIKeyDRZWCLKDIQBWBH-GVRJEKJASA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (1S,3R,3aR,6aS)-5-acetyl-1-acetyloxy-3,6,6-trimethyl-1,2,3,4,5,6a-hexahydropentalene-3a-carboxylate
CID 13874301
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methylpropyl)-5-oxocyclopentane-1-carboxylate
CID 134906162
methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate
CID 166444492
methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate
CID 11015241
hexahydro-5-[[(1,1-dimethylethyl)dimethylsilyl]-oxy]-4-[3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]octyl)-2H-cyclopenta[b]furan-2-one
CID 13753822
(3aS,4S,5S,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57206954
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
(1S,3R,3aR,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-(1-hydroxyethyl)-3-methyl-2,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylic acid
CID 10641082
ethyl 2-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopentyl]acetate
CID 10670985
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,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate
CID 10949772

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@@H](C(C)=O)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is DRZWCLKDIQBWBH-GVRJEKJASA-N. The full InChI is InChI=1S/C18H32O4Si/c1-11(19)12-8-9-13-15(22-23(6,7)18(2,3)4)10-14(16(12)13)17(20)21-5/h12-16H,8-10H2,1-7H3/t12-,13-,14-,15+,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 340.54 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11035222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).