(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane

C22H18N2O6 — CID 100817075

IUPAC(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
SMILESO=[N+]([O-])c1ccc([C@@H]2O[C@H](c3ccccc3)C[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIInChI=1S/C22H18N2O6/c25-23(26)18-10-6-16(7-11-18)21-14-20(15-4-2-1-3-5-15)29-22(30-21)17-8-12-19(13-9-17)24(27)28/h1-13,20-22H,14H2/t20-,21-,22+/m0/s1
InChIKeyYJASYVLTQWVUMA-FDFHNCONSA-N
MW406.39 g/mol
LogP5.42
Rot. Bonds5

About (2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane

(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane (PubChem CID 100817075) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane.

Molecular Properties

Compound Name(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
PubChem CID100817075
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
SMILESO=[N+]([O-])c1ccc([C@@H]2O[C@H](c3ccccc3)C[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIInChI=1S/C22H18N2O6/c25-23(26)18-10-6-16(7-11-18)21-14-20(15-4-2-1-3-5-15)29-22(30-21)17-8-12-19(13-9-17)24(27)28/h1-13,20-22H,14H2/t20-,21-,22+/m0/s1
InChIKeyYJASYVLTQWVUMA-FDFHNCONSA-N
XLogP5.42
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 55.42
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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Related Compounds

1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
1-[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]ethanone
CID 24987776
(2S,6S)-2-(4-nitrophenyl)-6-phenyl-1,3-oxazinan-4-one
CID 102323795
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
[(2R,3S,5S)-2-(4-nitrophenyl)-5-phenyloxolan-3-yl]-phenylmethanone
CID 24987775
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(4R,6R)-4-(4-nitrophenyl)-2,6-diphenyl-5,6-dihydro-4H-1,3-oxazine
CID 71444866
(2S,4R)-4-(4-nitrophenyl)-2,6-diphenyl-3,4-dihydro-2H-pyran-5-carbonitrile
CID 101117497
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
CID 15425708
1,4-bis(4-nitrophenyl)-2,5-diphenylpiperazine
CID 101127745
(2R,5R)-2-(3-nitrophenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 6999249

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane?
The IUPAC name of (2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane (CID 100817075) is (2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane.
What is the SMILES notation for (2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane?
The canonical SMILES for (2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane is O=[N+]([O-])c1ccc([C@@H]2O[C@H](c3ccccc3)C[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1.
What is the InChIKey of (2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane?
The InChIKey is YJASYVLTQWVUMA-FDFHNCONSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-23(26)18-10-6-16(7-11-18)21-14-20(15-4-2-1-3-5-15)29-22(30-21)17-8-12-19(13-9-17)24(27)28/h1-13,20-22H,14H2/t20-,21-,22+/m0/s1.
What are the key properties of (2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane?
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane has a molecular weight of 406.39 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane is sourced from PubChem (CID 100817075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).