(3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one

C13H19NO6 — CID 11822202

IUPAC(3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one
SMILESCOC1CC(=O)CC([C@]2(C)CCCOC2=O)C1[N+](=O)[O-]
InChIInChI=1S/C13H19NO6/c1-13(4-3-5-20-12(13)16)9-6-8(15)7-10(19-2)11(9)14(17)18/h9-11H,3-7H2,1-2H3/t9?,10?,11?,13-/m0/s1
InChIKeyCLLRERRNCHIRPX-MQBLUHLQSA-N
MW285.30 g/mol
LogP0.97
Rot. Bonds3

About (3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one

(3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one (PubChem CID 11822202) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is (3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one.

Molecular Properties

Compound Name(3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one
PubChem CID11822202
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name(3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one
SMILESCOC1CC(=O)CC([C@]2(C)CCCOC2=O)C1[N+](=O)[O-]
InChIInChI=1S/C13H19NO6/c1-13(4-3-5-20-12(13)16)9-6-8(15)7-10(19-2)11(9)14(17)18/h9-11H,3-7H2,1-2H3/t9?,10?,11?,13-/m0/s1
InChIKeyCLLRERRNCHIRPX-MQBLUHLQSA-N
XLogP0.97
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
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'}

Analyze (3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one
CID 15285617
methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate
CID 11356689
(3S)-3-methyl-3-[(E)-2-nitroethenyl]oxan-2-one
CID 10976182
3,3-dimethyl-oxacyclopentadecan-2-one
CID 71147227
(3R)-3-hydroxy-3-methyloxan-2-one
CID 122221331
3-amino-3-methyloxan-2-one;hydrochloride
CID 19437229
[3-(3-methyl-2-oxooxolan-3-yl)-2-oxocyclohexyl] 2-methylpropanoate
CID 144910531
3,3,4,4-tetramethyl-oxacyclopentadecan-2-one
CID 150459671
N-(3-methyl-2-oxooxan-3-yl)acetamide
CID 54276276
3,3-bis(sulfanyl)oxepan-2-one
CID 87857220
3,3-bis(methylsulfanyl)oxan-2-one
CID 71327849
3-tert-butyl-3-dimethylsilyloxyoxan-2-one
CID 173360235

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one?
The IUPAC name of (3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one (CID 11822202) is (3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one.
What is the SMILES notation for (3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one?
The canonical SMILES for (3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one is COC1CC(=O)CC([C@]2(C)CCCOC2=O)C1[N+](=O)[O-].
What is the InChIKey of (3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one?
The InChIKey is CLLRERRNCHIRPX-MQBLUHLQSA-N. The full InChI is InChI=1S/C13H19NO6/c1-13(4-3-5-20-12(13)16)9-6-8(15)7-10(19-2)11(9)14(17)18/h9-11H,3-7H2,1-2H3/t9?,10?,11?,13-/m0/s1.
What are the key properties of (3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one?
(3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one has a molecular weight of 285.30 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methoxy-2-nitro-5-oxocyclohexyl)-3-methyloxan-2-one is sourced from PubChem (CID 11822202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).