methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate

C21H44O4Si2 — CID 11015241

IUPACmethyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C21H44O4Si2/c1-15-16(19(22)23-8)13-18(25-27(11,12)21(5,6)7)17(15)14-24-26(9,10)20(2,3)4/h15-18H,13-14H2,1-12H3/t15-,16-,17+,18+/m1/s1
InChIKeyDPYSTGJGMOXIBJ-BDXSIMOUSA-N
MW416.75 g/mol
LogP5.84
Rot. Bonds6

About methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate

methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate (PubChem CID 11015241) has the molecular formula C21H44O4Si2 and a molecular weight of 416.75 g/mol. Its IUPAC name is methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate
PubChem CID11015241
Molecular FormulaC21H44O4Si2
Molecular Weight416.75 g/mol
Exact Mass416.28
IUPAC Namemethyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C21H44O4Si2/c1-15-16(19(22)23-8)13-18(25-27(11,12)21(5,6)7)17(15)14-24-26(9,10)20(2,3)4/h15-18H,13-14H2,1-12H3/t15-,16-,17+,18+/m1/s1
InChIKeyDPYSTGJGMOXIBJ-BDXSIMOUSA-N
XLogP5.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.75
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate (CID 11015241) is methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate is COC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate?
The InChIKey is DPYSTGJGMOXIBJ-BDXSIMOUSA-N. The full InChI is InChI=1S/C21H44O4Si2/c1-15-16(19(22)23-8)13-18(25-27(11,12)21(5,6)7)17(15)14-24-26(9,10)20(2,3)4/h15-18H,13-14H2,1-12H3/t15-,16-,17+,18+/m1/s1.
What are the key properties of methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate?
methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate has a molecular weight of 416.75 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 11015241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).