1-[5-[2-(3-Acetyl-4-hydroxy-4-methyl-1-nitrocyclohexyl)ethyl]-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone

HCID 345481

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Basic information

CAS: 7404-76-4
Standard SMILES: CC(=O)C1CC(CCC2([N+](=O)[O-])CCC(C)(O)C(C(C)=O)C2)([N+](=O)[O-])CCC1(C)O
InChIKey: NADCXHBOGQIGCF-UHFFFAOYSA-N
Molecular formula: C20H32N2O8
Average molar mass: 428.5 g/mol
Monoisotopic mass: 428.21586598

Names & identifiers

Preferred name: 1-[5-[2-(3-Acetyl-4-hydroxy-4-methyl-1-nitrocyclohexyl)ethyl]-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone
IUPAC: 1-[5-[2-(3-acetyl-4-hydroxy-4-methyl-1-nitrocyclohexyl)ethyl]-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanone

Names & synonyms

7404-76-4NSC4031221-[5-[2-(3-acetyl-4-hydroxy-4-methyl-1-nitrocyclohexyl)ethyl]-2-hydroxy-2-methyl-5-nitrocyclohexyl]ethanoneDTXSID10323131NSC-4031221,1'-[Ethane-1,2-diylbis(6-hydroxy-6-methyl-3-nitrocyclohexane-3,1-diyl)]di(ethan-1-one)

Database identifiers

CAS: 7404-76-4
PubChem CID: 345481
DTXSID: DTXSID10323131

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 166 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 30
Formal charge: 0
Complexity: 684

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