methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate

C17H30O4Si — CID 10404137

IUPACmethyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
SMILESCOC(=O)C[C@]12CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC2=O
InChIInChI=1S/C17H30O4Si/c1-16(2,3)22(5,6)21-13-9-10-17(11-15(19)20-4)12(13)7-8-14(17)18/h12-13H,7-11H2,1-6H3/t12-,13-,17-/m1/s1
InChIKeyLFFRVJWHXMFLDR-PBFPGSCMSA-N
MW326.51 g/mol
LogP3.70
Rot. Bonds4

About methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate

methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate (PubChem CID 10404137) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
PubChem CID10404137
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Namemethyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
SMILESCOC(=O)C[C@]12CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC2=O
InChIInChI=1S/C17H30O4Si/c1-16(2,3)22(5,6)21-13-9-10-17(11-15(19)20-4)12(13)7-8-14(17)18/h12-13H,7-11H2,1-6H3/t12-,13-,17-/m1/s1
InChIKeyLFFRVJWHXMFLDR-PBFPGSCMSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3aR,6R,6aR)-6-methyl-3-oxo-6-triethylsilyloxy-1,2,3a,4,5,6a-hexahydropentalene-2-carboxylate
CID 166444492
methyl 2-[(1R,3aR,6aS)-1-methoxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
CID 10242806
methyl 2-[(1R,3aR,6aS)-1-hydroxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate
CID 10465776
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 (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate
CID 11153220
Methyl (1R,3R,3AR,6R,6AR)-6-acetyl-3-{[tert-butyl(dimethyl)silyl]oxy}octahydro-1-pentalenecarboxylate
CID 11759618
ethyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
CID 101495749
methyl (3aS,6S,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
CID 101857282
methyl (3aR,4S,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
CID 101857284

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate?
The IUPAC name of 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) is methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate is COC(=O)C[C@]12CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCC2=O.
What is the InChIKey of methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate?
The InChIKey is LFFRVJWHXMFLDR-PBFPGSCMSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-16(2,3)22(5,6)21-13-9-10-17(11-15(19)20-4)12(13)7-8-14(17)18/h12-13H,7-11H2,1-6H3/t12-,13-,17-/m1/s1.
What are the key properties of methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate?
methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate has a molecular weight of 326.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3aR,6aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]acetate is sourced from PubChem (CID 10404137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).