[(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate

C24H30O3 — CID 10406608

IUPAC[(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
SMILESCC(C)(C)O[C@H](C(=O)O[C@H]1CCCC[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C24H30O3/c1-24(2,3)27-22(19-14-8-5-9-15-19)23(25)26-21-17-11-10-16-20(21)18-12-6-4-7-13-18/h4-9,12-15,20-22H,10-11,16-17H2,1-3H3/t20-,21+,22+/m1/s1
InChIKeyYEIMFCQQSDDZDT-FSSWDIPSSA-N
MW366.50 g/mol
LogP5.81
Rot. Bonds5

About [(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate

[(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate (PubChem CID 10406608) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is [(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate.

Molecular Properties

Compound Name[(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
PubChem CID10406608
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name[(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
SMILESCC(C)(C)O[C@H](C(=O)O[C@H]1CCCC[C@@H]1c1ccccc1)c1ccccc1
InChIInChI=1S/C24H30O3/c1-24(2,3)27-22(19-14-8-5-9-15-19)23(25)26-21-17-11-10-16-20(21)18-12-6-4-7-13-18/h4-9,12-15,20-22H,10-11,16-17H2,1-3H3/t20-,21+,22+/m1/s1
InChIKeyYEIMFCQQSDDZDT-FSSWDIPSSA-N
XLogP5.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate with MolForge

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Related Compounds

1-O-tert-butyl 5-O-[(1R,2S)-2-phenylcyclohexyl] (3R)-3-phenylpentanedioate
CID 101340527
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 11069876
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]propanoate
CID 102068637
(2-phenylcyclohexyl) (2R)-2-hydroxy-4-phenylbut-3-enoate
CID 139636652
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
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
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
1-O-tert-butyl 2-O-[(1S,2R)-2-phenylcyclohexyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 101061293
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate?
The IUPAC name of [(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate (CID 10406608) is [(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate.
What is the SMILES notation for [(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate?
The canonical SMILES for [(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate is CC(C)(C)O[C@H](C(=O)O[C@H]1CCCC[C@@H]1c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate?
The InChIKey is YEIMFCQQSDDZDT-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H30O3/c1-24(2,3)27-22(19-14-8-5-9-15-19)23(25)26-21-17-11-10-16-20(21)18-12-6-4-7-13-18/h4-9,12-15,20-22H,10-11,16-17H2,1-3H3/t20-,21+,22+/m1/s1.
What are the key properties of [(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate?
[(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate has a molecular weight of 366.50 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-phenylcyclohexyl] (2S)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate is sourced from PubChem (CID 10406608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).