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

C21H42O4Si2 — CID 15929293

IUPACmethyl (4S,6R)-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-/m0/s1
InChIKeyAKJLKNGYMLCGPQ-IRXDYDNUSA-N
MW414.74 g/mol
LogP5.91
Rot. Bonds6

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

methyl (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate (PubChem CID 15929293) has the molecular formula C21H42O4Si2 and a molecular weight of 414.74 g/mol. Its IUPAC name is methyl (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate
PubChem CID15929293
Molecular FormulaC21H42O4Si2
Molecular Weight414.74 g/mol
Exact Mass414.26
IUPAC Namemethyl (4S,6R)-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-/m0/s1
InChIKeyAKJLKNGYMLCGPQ-IRXDYDNUSA-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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Related Compounds

Methyl (3R,4S,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate
CID 139085651
Trimethylsilyl 3,4,5-tris(trimethylsilyloxy)cyclohexene-1-carboxylate
CID 609197
[(E,4R,5S,6S,8S)-1,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-3,5-dimethylundec-2-en-9-yn-6-yl] (E)-4-[(2R,4R)-2-[(E,2R)-hept-3-en-5-yn-2-yl]-6-oxooxan-4-yl]but-2-enoate
CID 138967225
(2E,5S,6E,9R)-12-((2S,4S)-4-methyl-6-oxotetrahydro-2H-pyran-2-yl)-5,9-bis((triethylsilyl)oxy)dodeca-2,6-dienal
CID 145865235
(2E,5S,6E,9S,10E,13R)-16-((2S,4S)-4-methyl-6-oxotetrahydro-2H-pyran-2-yl)-5,9,13-tris((triethylsilyl)oxy)hexadeca-2,6,10-trienal
CID 145865237
(1s,4s,5s)-4-{[(t-Butyldimethylsilyl)oxy]methyl}-3-formyl-5-(trimethylsilyl)cyclopent-2-en-1-yl acetate
CID 146019852
[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3-fluoropropyl)-4-hydroxycyclohexene-1-carboxylate
CID 9984125
methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate
CID 10073618
[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (4R,5R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(3-fluoropropyl)cyclohexene-1-carboxylate
CID 10416600
methyl (4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-fluoroethyl)cyclohexene-1-carboxylate
CID 10710544
3alpha,4alpha,5beta-Tri(trimethylsilyloxy)-1-cyclohexene-1-carboxylic acid trimethylsilyl ester
CID 101618137
methyl (3R,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexene-1-carboxylate
CID 10905821

Frequently Asked Questions

What is the IUPAC name of methyl (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate?
The IUPAC name of methyl (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate (CID 15929293) is methyl (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl (4S,6R)-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 (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate?
The InChIKey is AKJLKNGYMLCGPQ-IRXDYDNUSA-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-/m0/s1.
What are the key properties of methyl (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate?
methyl (4S,6R)-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 (4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 15929293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).