cis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate

C33H48O3Si — CID 101339371

IUPACcis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate
SMILESCC(Cc1ccccc1)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1CC[C@@]1(O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C33H48O3Si/c1-24-18-19-28(25(2)23-26-14-10-8-11-15-26)30(22-24)35-31(34)29-20-21-33(29,27-16-12-9-13-17-27)36-37(6,7)32(3,4)5/h8-17,24-25,28-30H,18-23H2,1-7H3/t24-,25?,28+,29+,30-,33-/m1/s1
InChIKeyYAALCTVXBOLCOV-MERBPUJESA-N
MW520.83 g/mol
LogP8.54
Rot. Bonds8

About cis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate

cis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate (PubChem CID 101339371) has the molecular formula C33H48O3Si and a molecular weight of 520.83 g/mol. Its IUPAC name is cis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate
PubChem CID101339371
Molecular FormulaC33H48O3Si
Molecular Weight520.83 g/mol
Exact Mass520.34
IUPAC Namecis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate
SMILESCC(Cc1ccccc1)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1CC[C@@]1(O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C33H48O3Si/c1-24-18-19-28(25(2)23-26-14-10-8-11-15-26)30(22-24)35-31(34)29-20-21-33(29,27-16-12-9-13-17-27)36-37(6,7)32(3,4)5/h8-17,24-25,28-30H,18-23H2,1-7H3/t24-,25?,28+,29+,30-,33-/m1/s1
InChIKeyYAALCTVXBOLCOV-MERBPUJESA-N
XLogP8.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.83
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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] (2R)-2-methyl-3-phenyl-2-trimethylsilylpropanoate
CID 14001581
bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate
CID 139845096
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate
CID 101139748
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-methoxy-3-phenylpropanoate
CID 139246703
[(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
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2-phenyloxolane-3-carboxylate
CID 46222270

Frequently Asked Questions

What is the IUPAC name of cis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate?
The IUPAC name of cis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate (CID 101339371) is cis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate.
What is the SMILES notation for cis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate?
The canonical SMILES for cis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate is CC(Cc1ccccc1)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1CC[C@@]1(O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of cis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate?
The InChIKey is YAALCTVXBOLCOV-MERBPUJESA-N. The full InChI is InChI=1S/C33H48O3Si/c1-24-18-19-28(25(2)23-26-14-10-8-11-15-26)30(22-24)35-31(34)29-20-21-33(29,27-16-12-9-13-17-27)36-37(6,7)32(3,4)5/h8-17,24-25,28-30H,18-23H2,1-7H3/t24-,25?,28+,29+,30-,33-/m1/s1.
What are the key properties of cis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate?
cis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate has a molecular weight of 520.83 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(1R,2S,5R)-5-methyl-2-(1-phenylpropan-2-yl)cyclohexyl] (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylcyclobutane-1-carboxylate is sourced from PubChem (CID 101339371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).