(2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane

C16H21NO3 — CID 102259797

IUPAC(2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane
SMILESC=C[C@H]1C[C@@H](c2ccccc2)O[C@H](C(C)C)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C16H21NO3/c1-4-12-10-14(13-8-6-5-7-9-13)20-16(11(2)3)15(12)17(18)19/h4-9,11-12,14-16H,1,10H2,2-3H3/t12-,14-,15-,16+/m0/s1
InChIKeyACLINLOVIQXTNT-QCEMKRCNSA-N
MW275.35 g/mol
LogP3.62
Rot. Bonds4

About (2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane

(2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane (PubChem CID 102259797) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane.

Molecular Properties

Compound Name(2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane
PubChem CID102259797
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane
SMILESC=C[C@H]1C[C@@H](c2ccccc2)O[C@H](C(C)C)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C16H21NO3/c1-4-12-10-14(13-8-6-5-7-9-13)20-16(11(2)3)15(12)17(18)19/h4-9,11-12,14-16H,1,10H2,2-3H3/t12-,14-,15-,16+/m0/s1
InChIKeyACLINLOVIQXTNT-QCEMKRCNSA-N
XLogP3.62
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(2R,3R,4R)-4-ethenyl-3-nitro-2-phenyloxolane
CID 135041702
2-(3-ethenyl-5-phenyloxolan-2-yl)-1-(4-methylphenyl)sulfonylpyrrole
CID 70128529
(3S,4R,5S)-5-methyl-4-nitro-3-phenyl-2-propan-2-yl-1,2-oxazolidine
CID 10037741
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
(3R,5R)-3-ethenyl-5-phenyloxolan-2-one
CID 71408121
(2R,3R,4S)-4-ethenyl-2-(4-methylphenyl)-3-nitrospiro[cyclopentane-1,2'-indene]-1',3'-dione
CID 122215448
(3R,4aS,5S,6S,7R,8R)-5-methyl-3-(2-methylpropoxy)-7-nitro-6,8-diphenyl-4,4a,5,6,7,8-hexahydro-3H-isochromene
CID 102454150
5-chloro-2-methyl-4-nitro-3-phenyl-1,2-oxazolidine
CID 13127067
2-phenyloxirane;3-prop-2-enoxyprop-1-ene
CID 87729483
[(3R,4R,6S)-3-ethenyl-6-phenyl-2,2-di(propan-2-yl)oxasilinan-4-yl]oxy-trimethylsilane
CID 102519223
(2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane
CID 102329001

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane?
The IUPAC name of (2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane (CID 102259797) is (2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane.
What is the SMILES notation for (2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane?
The canonical SMILES for (2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane is C=C[C@H]1C[C@@H](c2ccccc2)O[C@H](C(C)C)[C@H]1[N+](=O)[O-].
What is the InChIKey of (2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane?
The InChIKey is ACLINLOVIQXTNT-QCEMKRCNSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-12-10-14(13-8-6-5-7-9-13)20-16(11(2)3)15(12)17(18)19/h4-9,11-12,14-16H,1,10H2,2-3H3/t12-,14-,15-,16+/m0/s1.
What are the key properties of (2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane?
(2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane has a molecular weight of 275.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6S)-4-ethenyl-3-nitro-6-phenyl-2-propan-2-yloxane is sourced from PubChem (CID 102259797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).