(2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one

C17H19NO6 — CID 93144630

IUPAC(2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one
SMILESCC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19NO6/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-5-4-6-12(7-11)18(23)24/h4-7,14-16,22H,8H2,1-3H3/t14-,15+,16-,17-/m0/s1
InChIKeyPFWYAXMEENKSMR-YVSFHVDLSA-N
MW333.34 g/mol
LogP1.81
Rot. Bonds4

About (2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one

(2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one (PubChem CID 93144630) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one
PubChem CID93144630
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name(2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one
SMILESCC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19NO6/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-5-4-6-12(7-11)18(23)24/h4-7,14-16,22H,8H2,1-3H3/t14-,15+,16-,17-/m0/s1
InChIKeyPFWYAXMEENKSMR-YVSFHVDLSA-N
XLogP1.81
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,4S)-4-hydroxy-1-N,3-N,4-trimethyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 93234677
(2S,3S,4S,5S)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 1356402
(2S,3R,4R,5R)-2,4-diacetyl-3-(3-fluorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 98182545
dipropan-2-yl (1S,2S,3R,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42562699
1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 7102322
bis(2-methylpropyl) (1R,2R,3S,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 51667001
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxyphenyl)-5-methylcyclohexan-1-one
CID 98269638
(2R,3S,4R,5R)-2,4-diacetyl-3-(4-chlorophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 98171853
(2R,3S,4S,5S)-2,4-diacetyl-3-(4-bromophenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 51707689
(2S,3S,4S,5R)-2,4-diacetyl-3-(4-tert-butylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 99736150
(2R,3S,4S,5R)-2,4-diacetyl-5-hydroxy-5-methyl-3-(4-methylsulfanylphenyl)cyclohexan-1-one
CID 124720213
(2R,3S,4R,5S)-2,4-diacetyl-3-(4-ethylphenyl)-5-hydroxy-5-methylcyclohexan-1-one
CID 124711480

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one?
The IUPAC name of (2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one (CID 93144630) is (2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one.
What is the SMILES notation for (2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one?
The canonical SMILES for (2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one is CC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one?
The InChIKey is PFWYAXMEENKSMR-YVSFHVDLSA-N. The full InChI is InChI=1S/C17H19NO6/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-5-4-6-12(7-11)18(23)24/h4-7,14-16,22H,8H2,1-3H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one?
(2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one has a molecular weight of 333.34 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one is sourced from PubChem (CID 93144630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).