[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate

C25H38O2Si — CID 11732083

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1[C@H](/C=C/[Si](C)(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C25H38O2Si/c1-17(2)20-13-12-18(3)16-22(20)27-25(26)24-21(14-15-28(4,5)6)23(24)19-10-8-7-9-11-19/h7-11,14-15,17-18,20-24H,12-13,16H2,1-6H3/b15-14+/t18-,20+,21-,22-,23+,24+/m1/s1
InChIKeyMXWYKRIJTYHNNJ-MOXFIQJKSA-N
MW398.66 g/mol
LogP6.45
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate (PubChem CID 11732083) has the molecular formula C25H38O2Si and a molecular weight of 398.66 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
PubChem CID11732083
Molecular FormulaC25H38O2Si
Molecular Weight398.66 g/mol
Exact Mass398.26
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1[C@H](/C=C/[Si](C)(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C25H38O2Si/c1-17(2)20-13-12-18(3)16-22(20)27-25(26)24-21(14-15-28(4,5)6)23(24)19-10-8-7-9-11-19/h7-11,14-15,17-18,20-24H,12-13,16H2,1-6H3/b15-14+/t18-,20+,21-,22-,23+,24+/m1/s1
InChIKeyMXWYKRIJTYHNNJ-MOXFIQJKSA-N
XLogP6.45
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 ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
CID 11101399
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2-phenyloxolane-3-carboxylate
CID 46222270
cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate
CID 101412159
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 10360034
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-propan-2-ylcyclohexyl) 3-phenylprop-2-ynoate
CID 2750811
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[ethenyl(phenyl)phosphoryl]acetate
CID 13256475
bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102075959
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] adamantane-2-carboxylate
CID 11782134
(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate
CID 6377362

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate (CID 11732083) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1[C@H](/C=C/[Si](C)(C)C)[C@@H]1c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate?
The InChIKey is MXWYKRIJTYHNNJ-MOXFIQJKSA-N. The full InChI is InChI=1S/C25H38O2Si/c1-17(2)20-13-12-18(3)16-22(20)27-25(26)24-21(14-15-28(4,5)6)23(24)19-10-8-7-9-11-19/h7-11,14-15,17-18,20-24H,12-13,16H2,1-6H3/b15-14+/t18-,20+,21-,22-,23+,24+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate has a molecular weight of 398.66 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 11732083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).