[(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate

C21H20N2O9 — CID 101199082

IUPAC[(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
SMILESC[C@@H]1CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](Oc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H20N2O9/c1-12-2-4-18(20(6-12)31-16-3-5-17-19(10-16)30-11-29-17)32-21(24)13-7-14(22(25)26)9-15(8-13)23(27)28/h3,5,7-10,12,18,20H,2,4,6,11H2,1H3/t12-,18+,20+/m1/s1
InChIKeyAVQBHAUQJRQZIX-OACQNMCBSA-N
MW444.40 g/mol
LogP4.02
Rot. Bonds6

About [(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate

[(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate (PubChem CID 101199082) has the molecular formula C21H20N2O9 and a molecular weight of 444.40 g/mol. Its IUPAC name is [(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
PubChem CID101199082
Molecular FormulaC21H20N2O9
Molecular Weight444.40 g/mol
Exact Mass444.12
IUPAC Name[(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
SMILESC[C@@H]1CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](Oc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C21H20N2O9/c1-12-2-4-18(20(6-12)31-16-3-5-17-19(10-16)30-11-29-17)32-21(24)13-7-14(22(25)26)9-15(8-13)23(27)28/h3,5,7-10,12,18,20H,2,4,6,11H2,1H3/t12-,18+,20+/m1/s1
InChIKeyAVQBHAUQJRQZIX-OACQNMCBSA-N
XLogP4.02
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate with MolForge

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Related Compounds

[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199080
[(1R,2R,5S)-5-methyl-2-(4-methylsulfanylphenoxy)cyclohexyl] 3,5-dinitrobenzoate
CID 10939228
[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate
CID 101126272
[(1S,2S,5R)-2-[4-(dimethylamino)phenyl]sulfanyl-5-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199094
[(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate
CID 11113382
[(2S)-2-bicyclo[3.1.1]heptanyl] 3,5-dinitrobenzoate
CID 102426611
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
CID 12614976
[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
CID 87322842
3-O-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020847
1-[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-amino-2-methylpropan-1-one
CID 172661599
ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
CID 8701091

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate?
The IUPAC name of [(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate (CID 101199082) is [(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate is C[C@@H]1CC[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[C@@H](Oc2ccc3c(c2)OCO3)C1.
What is the InChIKey of [(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate?
The InChIKey is AVQBHAUQJRQZIX-OACQNMCBSA-N. The full InChI is InChI=1S/C21H20N2O9/c1-12-2-4-18(20(6-12)31-16-3-5-17-19(10-16)30-11-29-17)32-21(24)13-7-14(22(25)26)9-15(8-13)23(27)28/h3,5,7-10,12,18,20H,2,4,6,11H2,1H3/t12-,18+,20+/m1/s1.
What are the key properties of [(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate?
[(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate has a molecular weight of 444.40 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-(1,3-benzodioxol-5-yloxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 101199082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).