[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate

C24H26N2O8 — CID 87322842

IUPAC[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
SMILESCC(C)(C)[C@@H]1CC[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C24H26N2O8/c1-24(2,3)17-9-10-20(21(13-17)34-22(27)15-7-5-4-6-8-15)33-23(28)16-11-18(25(29)30)14-19(12-16)26(31)32/h4-8,11-12,14,17,20-21H,9-10,13H2,1-3H3/t17-,20-,21+/m1/s1
InChIKeyAGDBRPKEWREVKD-UIFIKXQLSA-N
MW470.48 g/mol
LogP5.10
Rot. Bonds6

About [(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate

[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate (PubChem CID 87322842) has the molecular formula C24H26N2O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is [(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
PubChem CID87322842
Molecular FormulaC24H26N2O8
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
SMILESCC(C)(C)[C@@H]1CC[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C24H26N2O8/c1-24(2,3)17-9-10-20(21(13-17)34-22(27)15-7-5-4-6-8-15)33-23(28)16-11-18(25(29)30)14-19(12-16)26(31)32/h4-8,11-12,14,17,20-21H,9-10,13H2,1-3H3/t17-,20-,21+/m1/s1
InChIKeyAGDBRPKEWREVKD-UIFIKXQLSA-N
XLogP5.10
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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CID 101126272
[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199080
[(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate
CID 67955643
[(1R,3R)-3-tert-butylcyclohexyl] benzoate
CID 90714659
[(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate
CID 10939228
[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
CID 11500059
[(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199082
[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate
CID 6928639
[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate
CID 143194029
methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
CID 42929266
[(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate (CID 87322842) is [(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate is CC(C)(C)[C@@H]1CC[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](OC(=O)c2ccccc2)C1.
What is the InChIKey of [(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate?
The InChIKey is AGDBRPKEWREVKD-UIFIKXQLSA-N. The full InChI is InChI=1S/C24H26N2O8/c1-24(2,3)17-9-10-20(21(13-17)34-22(27)15-7-5-4-6-8-15)33-23(28)16-11-18(25(29)30)14-19(12-16)26(31)32/h4-8,11-12,14,17,20-21H,9-10,13H2,1-3H3/t17-,20-,21+/m1/s1.
What are the key properties of [(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate?
[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate has a molecular weight of 470.48 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 87322842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).