[(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane

C12H23NO4Si — CID 101381097

IUPAC[(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane
SMILESCOC[C@H]([C@H]1C=C(O[Si](C)(C)C)CCC1)[N+](=O)[O-]
InChIInChI=1S/C12H23NO4Si/c1-16-9-12(13(14)15)10-6-5-7-11(8-10)17-18(2,3)4/h8,10,12H,5-7,9H2,1-4H3/t10-,12-/m1/s1
InChIKeyATXGYYSAHWEOFZ-ZYHUDNBSSA-N
MW273.40 g/mol
LogP2.81
Rot. Bonds6

About [(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane

[(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane (PubChem CID 101381097) has the molecular formula C12H23NO4Si and a molecular weight of 273.40 g/mol. Its IUPAC name is [(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane
PubChem CID101381097
Molecular FormulaC12H23NO4Si
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name[(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane
SMILESCOC[C@H]([C@H]1C=C(O[Si](C)(C)C)CCC1)[N+](=O)[O-]
InChIInChI=1S/C12H23NO4Si/c1-16-9-12(13(14)15)10-6-5-7-11(8-10)17-18(2,3)4/h8,10,12H,5-7,9H2,1-4H3/t10-,12-/m1/s1
InChIKeyATXGYYSAHWEOFZ-ZYHUDNBSSA-N
XLogP2.81
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 [(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane?
The IUPAC name of [(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane (CID 101381097) is [(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane.
What is the SMILES notation for [(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane?
The canonical SMILES for [(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane is COC[C@H]([C@H]1C=C(O[Si](C)(C)C)CCC1)[N+](=O)[O-].
What is the InChIKey of [(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane?
The InChIKey is ATXGYYSAHWEOFZ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H23NO4Si/c1-16-9-12(13(14)15)10-6-5-7-11(8-10)17-18(2,3)4/h8,10,12H,5-7,9H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of [(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane?
[(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane has a molecular weight of 273.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(1S)-2-methoxy-1-nitroethyl]cyclohexen-1-yl]oxy-trimethylsilane is sourced from PubChem (CID 101381097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).