cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate

C25H38O2Si — CID 11058427

IUPACcis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H]2C[C@@H]2/C=C/[Si](C)(C)C)C1
InChIInChI=1S/C25H38O2Si/c1-18-12-13-22(25(2,3)20-10-8-7-9-11-20)23(16-18)27-24(26)21-17-19(21)14-15-28(4,5)6/h7-11,14-15,18-19,21-23H,12-13,16-17H2,1-6H3/b15-14+/t18-,19+,21+,22-,23-/m1/s1
InChIKeyKLJXVIBTEOKOHT-QYFBVJJYSA-N
MW398.66 g/mol
LogP6.38
Rot. Bonds6

About cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate

cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate (PubChem CID 11058427) has the molecular formula C25H38O2Si and a molecular weight of 398.66 g/mol. Its IUPAC name is cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
PubChem CID11058427
Molecular FormulaC25H38O2Si
Molecular Weight398.66 g/mol
Exact Mass398.26
IUPAC Namecis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H]2C[C@@H]2/C=C/[Si](C)(C)C)C1
InChIInChI=1S/C25H38O2Si/c1-18-12-13-22(25(2,3)20-10-8-7-9-11-20)23(16-18)27-24(26)21-17-19(21)14-15-28(4,5)6/h7-11,14-15,18-19,21-23H,12-13,16-17H2,1-6H3/b15-14+/t18-,19+,21+,22-,23-/m1/s1
InChIKeyKLJXVIBTEOKOHT-QYFBVJJYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10760622
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-2-hydroxyiminoacetate
CID 177398917
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 102051706
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 4,4,4-trichloro-3-hydroxy-2-methylidenebutanoate
CID 10478008

Frequently Asked Questions

What is the IUPAC name of cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate (CID 11058427) is cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H]2C[C@@H]2/C=C/[Si](C)(C)C)C1.
What is the InChIKey of cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate?
The InChIKey is KLJXVIBTEOKOHT-QYFBVJJYSA-N. The full InChI is InChI=1S/C25H38O2Si/c1-18-12-13-22(25(2,3)20-10-8-7-9-11-20)23(16-18)27-24(26)21-17-19(21)14-15-28(4,5)6/h7-11,14-15,18-19,21-23H,12-13,16-17H2,1-6H3/b15-14+/t18-,19+,21+,22-,23-/m1/s1.
What are the key properties of cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate?
cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate has a molecular weight of 398.66 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 11058427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).