1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone

C17H19NO6 — CID 7330162

IUPAC1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(O)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19NO6/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-4-6-12(7-5-11)18(23)24/h4-7,15-16,21-22H,8H2,1-3H3/t15-,16-,17-/m0/s1
InChIKeyYARXTCBMSUOFQR-ULQDDVLXSA-N
MW333.34 g/mol
LogP2.44
Rot. Bonds4

About 1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone

1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 7330162) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
PubChem CID7330162
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(O)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19NO6/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-4-6-12(7-5-11)18(23)24/h4-7,15-16,21-22H,8H2,1-3H3/t15-,16-,17-/m0/s1
InChIKeyYARXTCBMSUOFQR-ULQDDVLXSA-N
XLogP2.44
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[(1R,2R,6R)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-methylphenyl)cyclohex-3-en-1-yl]ethanone
CID 7110197
1-[3-acetyl-6-hydroxy-4-(4-methoxyanilino)-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone
CID 3921217
1-[(1R,2S,6R)-3-acetyl-4,6-dihydroxy-2,6-dimethylcyclohex-3-en-1-yl]ethanone
CID 7370037
1-[3-acetyl-4-(4-bromoanilino)-2-(4-bromophenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
CID 3927618
dimethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42564002
1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 7102322
(2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one
CID 93144630
1-[(1S,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 40580829
1-[(1R,2S,6R)-3-acetyl-2-(4-chlorophenyl)-6-hydroxy-4-(4-methoxyanilino)-6-methylcyclohex-3-en-1-yl]ethanone
CID 1239696
bis(2-methylpropyl) (1R,2S,3R,4R)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 98345665
5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one
CID 141454273
1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone
CID 11484926

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone (CID 7330162) is 1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone is CC(=O)C1=C(O)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is YARXTCBMSUOFQR-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H19NO6/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-4-6-12(7-5-11)18(23)24/h4-7,15-16,21-22H,8H2,1-3H3/t15-,16-,17-/m0/s1.
What are the key properties of 1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone?
1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 333.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,6S)-3-acetyl-4,6-dihydroxy-6-methyl-2-(4-nitrophenyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 7330162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).