(2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane

C12H15NO4 — CID 71517479

IUPAC(2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane
SMILESC=C[C@H]1C[C@@H](c2ccco2)OC[C@@]1(C)[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-3-9-7-11(10-5-4-6-16-10)17-8-12(9,2)13(14)15/h3-6,9,11H,1,7-8H2,2H3/t9-,11-,12+/m0/s1
InChIKeyDROBBAKBYGNQIM-ZMLRMANQSA-N
MW237.25 g/mol
LogP2.58
Rot. Bonds3

About (2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane

(2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane (PubChem CID 71517479) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane.

Molecular Properties

Compound Name(2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane
PubChem CID71517479
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane
SMILESC=C[C@H]1C[C@@H](c2ccco2)OC[C@@]1(C)[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-3-9-7-11(10-5-4-6-16-10)17-8-12(9,2)13(14)15/h3-6,9,11H,1,7-8H2,2H3/t9-,11-,12+/m0/s1
InChIKeyDROBBAKBYGNQIM-ZMLRMANQSA-N
XLogP2.58
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane?
The IUPAC name of (2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane (CID 71517479) is (2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane.
What is the SMILES notation for (2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane?
The canonical SMILES for (2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane is C=C[C@H]1C[C@@H](c2ccco2)OC[C@@]1(C)[N+](=O)[O-].
What is the InChIKey of (2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane?
The InChIKey is DROBBAKBYGNQIM-ZMLRMANQSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-9-7-11(10-5-4-6-16-10)17-8-12(9,2)13(14)15/h3-6,9,11H,1,7-8H2,2H3/t9-,11-,12+/m0/s1.
What are the key properties of (2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane?
(2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane has a molecular weight of 237.25 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane is sourced from PubChem (CID 71517479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).