bis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate

C74H94O6Si2 — CID 11029583

IUPACbis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)/C=C/[C@H](CC[C@H](/C=C/C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C74H94O6Si2/c1-55-43-49-65(73(9,10)57-31-19-13-20-32-57)67(53-55)77-69(75)51-47-59(79-81(71(3,4)5,61-35-23-15-24-36-61)62-37-25-16-26-38-62)45-46-60(80-82(72(6,7)8,63-39-27-17-28-40-63)64-41-29-18-30-42-64)48-52-70(76)78-68-54-56(2)44-50-66(68)74(11,12)58-33-21-14-22-34-58/h13-42,47-48,51-52,55-56,59-60,65-68H,43-46,49-50,53-54H2,1-12H3/b51-47+,52-48+/t55-,56-,59-,60+,65-,66-,67-,68-/m1/s1
InChIKeyYGBIGYKSQZTPBA-BFYZODAASA-N
MW1135.73 g/mol
LogP15.42
Rot. Bonds21

About bis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate

bis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate (PubChem CID 11029583) has the molecular formula C74H94O6Si2 and a molecular weight of 1135.73 g/mol. Its IUPAC name is bis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate.

Molecular Properties

Compound Namebis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate
PubChem CID11029583
Molecular FormulaC74H94O6Si2
Molecular Weight1135.73 g/mol
Exact Mass1134.66
IUPAC Namebis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)/C=C/[C@H](CC[C@H](/C=C/C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C74H94O6Si2/c1-55-43-49-65(73(9,10)57-31-19-13-20-32-57)67(53-55)77-69(75)51-47-59(79-81(71(3,4)5,61-35-23-15-24-36-61)62-37-25-16-26-38-62)45-46-60(80-82(72(6,7)8,63-39-27-17-28-40-63)64-41-29-18-30-42-64)48-52-70(76)78-68-54-56(2)44-50-66(68)74(11,12)58-33-21-14-22-34-58/h13-42,47-48,51-52,55-56,59-60,65-68H,43-46,49-50,53-54H2,1-12H3/b51-47+,52-48+/t55-,56-,59-,60+,65-,66-,67-,68-/m1/s1
InChIKeyYGBIGYKSQZTPBA-BFYZODAASA-N
XLogP15.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.73
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-4-(dibenzylamino)pent-2-enoate
CID 10984028
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,4S)-5-(benzenesulfonyl)-4-methylpent-2-enoate
CID 11733356
[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-2-hydroxyiminoacetate
CID 177398917
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
10-O-benzyl 1-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4R,8E)-4-diphenylphosphoryloxydeca-2,8-dienedioate
CID 11366101
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
CID 134901938
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-phenylcyclohexylidene)acetate
CID 11037397
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696

Frequently Asked Questions

What is the IUPAC name of bis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate?
The IUPAC name of bis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate (CID 11029583) is bis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate.
What is the SMILES notation for bis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate?
The canonical SMILES for bis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)/C=C/[C@H](CC[C@H](/C=C/C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of bis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate?
The InChIKey is YGBIGYKSQZTPBA-BFYZODAASA-N. The full InChI is InChI=1S/C74H94O6Si2/c1-55-43-49-65(73(9,10)57-31-19-13-20-32-57)67(53-55)77-69(75)51-47-59(79-81(71(3,4)5,61-35-23-15-24-36-61)62-37-25-16-26-38-62)45-46-60(80-82(72(6,7)8,63-39-27-17-28-40-63)64-41-29-18-30-42-64)48-52-70(76)78-68-54-56(2)44-50-66(68)74(11,12)58-33-21-14-22-34-58/h13-42,47-48,51-52,55-56,59-60,65-68H,43-46,49-50,53-54H2,1-12H3/b51-47+,52-48+/t55-,56-,59-,60+,65-,66-,67-,68-/m1/s1.
What are the key properties of bis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate?
bis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate has a molecular weight of 1135.73 g/mol, XLogP of 15.42, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E,4S,7R,8E)-4,7-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,8-dienedioate is sourced from PubChem (CID 11029583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).