[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate

C23H26N2O6 — CID 101126272

IUPAC[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate
SMILESC[C@@H]1CC[C@H](C(C)(C)c2ccccc2)[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H26N2O6/c1-15-9-10-20(23(2,3)17-7-5-4-6-8-17)21(11-15)31-22(26)16-12-18(24(27)28)14-19(13-16)25(29)30/h4-8,12-15,20-21H,9-11H2,1-3H3/t15-,20+,21+/m1/s1
InChIKeyOAJJUFDHOYOSSA-NQERJWCQSA-N
MW426.47 g/mol
LogP5.44
Rot. Bonds6

About [(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate

[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate (PubChem CID 101126272) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is [(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate
PubChem CID101126272
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate
SMILESC[C@@H]1CC[C@H](C(C)(C)c2ccccc2)[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C23H26N2O6/c1-15-9-10-20(23(2,3)17-7-5-4-6-8-17)21(11-15)31-22(26)16-12-18(24(27)28)14-19(13-16)25(29)30/h4-8,12-15,20-21H,9-11H2,1-3H3/t15-,20+,21+/m1/s1
InChIKeyOAJJUFDHOYOSSA-NQERJWCQSA-N
XLogP5.44
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate
CID 14656402
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate
CID 102062883
[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
CID 87322842
[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199080
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-3-oxobutanoate
CID 10736626

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate (CID 101126272) is [(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate is C[C@@H]1CC[C@H](C(C)(C)c2ccccc2)[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1.
What is the InChIKey of [(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate?
The InChIKey is OAJJUFDHOYOSSA-NQERJWCQSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-15-9-10-20(23(2,3)17-7-5-4-6-8-17)21(11-15)31-22(26)16-12-18(24(27)28)14-19(13-16)25(29)30/h4-8,12-15,20-21H,9-11H2,1-3H3/t15-,20+,21+/m1/s1.
What are the key properties of [(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate?
[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate has a molecular weight of 426.47 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 101126272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).