(3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one

C13H19NO6 — CID 15285617

IUPAC(3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one
SMILESCO[C@@H]1CC(=O)C[C@@H]([C@]2(C)CCCOC2=O)[C@@H]1[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+/m1/s1
InChIKeyCLLRERRNCHIRPX-DCQANWLSSA-N
MW285.30 g/mol
LogP0.97
Rot. Bonds3

About (3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one

(3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one (PubChem CID 15285617) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is (3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one
PubChem CID15285617
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name(3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one
SMILESCO[C@@H]1CC(=O)C[C@@H]([C@]2(C)CCCOC2=O)[C@@H]1[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+/m1/s1
InChIKeyCLLRERRNCHIRPX-DCQANWLSSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one?
The IUPAC name of (3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one (CID 15285617) is (3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one.
What is the SMILES notation for (3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one?
The canonical SMILES for (3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one is CO[C@@H]1CC(=O)C[C@@H]([C@]2(C)CCCOC2=O)[C@@H]1[N+](=O)[O-].
What is the InChIKey of (3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one?
The InChIKey is CLLRERRNCHIRPX-DCQANWLSSA-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+/m1/s1.
What are the key properties of (3S)-3-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one?
(3S)-3-[(1S,2S,3R)-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-[(1S,2S,3R)-3-methoxy-2-nitro-5-oxocyclohexyl]-3-methyloxan-2-one is sourced from PubChem (CID 15285617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).