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

C23H35NO5 — CID 14656402

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate
SMILESCC(C)C[C@@H]([C@@H](O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C23H35NO5/c1-15(2)13-19(24(27)28)21(25)22(26)29-20-14-16(3)11-12-18(20)23(4,5)17-9-7-6-8-10-17/h6-10,15-16,18-21,25H,11-14H2,1-5H3/t16-,18-,19+,20-,21-/m1/s1
InChIKeyYGROKTBJSYGUNS-QNDFHXLGSA-N
MW405.54 g/mol
LogP4.36
Rot. Bonds8

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate (PubChem CID 14656402) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate
PubChem CID14656402
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate
SMILESCC(C)C[C@@H]([C@@H](O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C23H35NO5/c1-15(2)13-19(24(27)28)21(25)22(26)29-20-14-16(3)11-12-18(20)23(4,5)17-9-7-6-8-10-17/h6-10,15-16,18-21,25H,11-14H2,1-5H3/t16-,18-,19+,20-,21-/m1/s1
InChIKeyYGROKTBJSYGUNS-QNDFHXLGSA-N
XLogP4.36
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-3-oxobutanoate
CID 10736626
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 102275115
[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate
CID 101126272
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(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] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 11069876
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
CID 134901938
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-2-(2-chloro-4-nitrophenyl)-3-phenylpropanoate
CID 102062883
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate
CID 5255286
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate (CID 14656402) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate is CC(C)C[C@@H]([C@@H](O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate?
The InChIKey is YGROKTBJSYGUNS-QNDFHXLGSA-N. The full InChI is InChI=1S/C23H35NO5/c1-15(2)13-19(24(27)28)21(25)22(26)29-20-14-16(3)11-12-18(20)23(4,5)17-9-7-6-8-10-17/h6-10,15-16,18-21,25H,11-14H2,1-5H3/t16-,18-,19+,20-,21-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate has a molecular weight of 405.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate is sourced from PubChem (CID 14656402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).