methyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate

C21H42O4Si2 — CID 11080195

IUPACmethyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si2/c1-20(2,3)26(8,9)24-15-16-14-17(12-13-18(16)19(22)23-7)25-27(10,11)21(4,5)6/h13,16-17H,12,14-15H2,1-11H3/t16-,17-/m1/s1
InChIKeyAKJLKNGYMLCGPQ-IAGOWNOFSA-N
MW414.74 g/mol
LogP5.91
Rot. Bonds6

About methyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate

methyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate (PubChem CID 11080195) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is methyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate
PubChem CID11080195
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Namemethyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O4Si2/c1-20(2,3)26(8,9)24-15-16-14-17(12-13-18(16)19(22)23-7)25-27(10,11)21(4,5)6/h13,16-17H,12,14-15H2,1-11H3/t16-,17-/m1/s1
InChIKeyAKJLKNGYMLCGPQ-IAGOWNOFSA-N
XLogP5.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.74
LogP ≤ 55.91
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 (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate?
The IUPAC name of methyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate (CID 11080195) is methyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate is COC(=O)C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate?
The InChIKey is AKJLKNGYMLCGPQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H42O4Si2/c1-20(2,3)26(8,9)24-15-16-14-17(12-13-18(16)19(22)23-7)25-27(10,11)21(4,5)6/h13,16-17H,12,14-15H2,1-11H3/t16-,17-/m1/s1.
What are the key properties of methyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate?
methyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate has a molecular weight of 414.74 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 11080195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).