trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate

C26H48O3Si4 — CID 11179951

IUPACtrans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate
SMILESC[Si](C)(C)[Si](O[C@H]1CC[C@@H]1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C26H48O3Si4/c1-30(2,3)33(31(4,5)6,32(7,8)9)29-25-20-19-23(25)26(27)28-24-18-14-13-17-22(24)21-15-11-10-12-16-21/h10-12,15-16,22-25H,13-14,17-20H2,1-9H3/t22-,23-,24+,25-/m0/s1
InChIKeySUYZDTDFBIWSOB-JBXUNAHCSA-N
MW521.01 g/mol
LogP7.25
Rot. Bonds8

About trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate

trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate (PubChem CID 11179951) has the molecular formula C26H48O3Si4 and a molecular weight of 521.01 g/mol. Its IUPAC name is trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate
PubChem CID11179951
Molecular FormulaC26H48O3Si4
Molecular Weight521.01 g/mol
Exact Mass520.27
IUPAC Nametrans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate
SMILESC[Si](C)(C)[Si](O[C@H]1CC[C@@H]1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)([Si](C)(C)C)[Si](C)(C)C
InChIInChI=1S/C26H48O3Si4/c1-30(2,3)33(31(4,5)6,32(7,8)9)29-25-20-19-23(25)26(27)28-24-18-14-13-17-22(24)21-15-11-10-12-16-21/h10-12,15-16,22-25H,13-14,17-20H2,1-9H3/t22-,23-,24+,25-/m0/s1
InChIKeySUYZDTDFBIWSOB-JBXUNAHCSA-N
XLogP7.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 57.25
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)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[2-(dimethylamino)-3-phenylcyclohexyl] 2-(dimethylamino)-3-phenylcyclohexane-1-carboxylate
CID 141407243
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]acetate
CID 102068633
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]propanoate
CID 102068637
(1R,2R,3R,4R)-2-methyl-4-phenyl-3-[(1S,2R)-2-phenylcyclohexyl]oxycarbonylcyclobutane-1-carboxylic acid
CID 130428279
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
3-O-tert-butyl 2-O-[(1R,2S)-2-phenylcyclohexyl] (1R,2S,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 11825750
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
[(1R,2S)-2-phenylcyclohexyl] furan-3-carboxylate
CID 139064912

Frequently Asked Questions

What is the IUPAC name of trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate?
The IUPAC name of trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate (CID 11179951) is trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate.
What is the SMILES notation for trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate?
The canonical SMILES for trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate is C[Si](C)(C)[Si](O[C@H]1CC[C@@H]1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)([Si](C)(C)C)[Si](C)(C)C.
What is the InChIKey of trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate?
The InChIKey is SUYZDTDFBIWSOB-JBXUNAHCSA-N. The full InChI is InChI=1S/C26H48O3Si4/c1-30(2,3)33(31(4,5)6,32(7,8)9)29-25-20-19-23(25)26(27)28-24-18-14-13-17-22(24)21-15-11-10-12-16-21/h10-12,15-16,22-25H,13-14,17-20H2,1-9H3/t22-,23-,24+,25-/m0/s1.
What are the key properties of trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate?
trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate has a molecular weight of 521.01 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1R,2S)-2-phenylcyclohexyl] (1S,2S)-2-tris(trimethylsilyl)silyloxycyclobutane-1-carboxylate is sourced from PubChem (CID 11179951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).