(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol

C16H14ClNO5 — CID 702804

IUPAC(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
SMILESO=[N+]([O-])c1ccc(C2O[C@@H](c3ccc(Cl)cc3)OC[C@H]2O)cc1
InChIInChI=1S/C16H14ClNO5/c17-12-5-1-11(2-6-12)16-22-9-14(19)15(23-16)10-3-7-13(8-4-10)18(20)21/h1-8,14-16,19H,9H2/t14-,15?,16+/m1/s1
InChIKeyAJGWLCHMWYRDHW-TUOGLVOQSA-N
MW335.74 g/mol
LogP3.40
Rot. Bonds3

About (2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol

(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol (PubChem CID 702804) has the molecular formula C16H14ClNO5 and a molecular weight of 335.74 g/mol. Its IUPAC name is (2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
PubChem CID702804
Molecular FormulaC16H14ClNO5
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC Name(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
SMILESO=[N+]([O-])c1ccc(C2O[C@@H](c3ccc(Cl)cc3)OC[C@H]2O)cc1
InChIInChI=1S/C16H14ClNO5/c17-12-5-1-11(2-6-12)16-22-9-14(19)15(23-16)10-3-7-13(8-4-10)18(20)21/h1-8,14-16,19H,9H2/t14-,15?,16+/m1/s1
InChIKeyAJGWLCHMWYRDHW-TUOGLVOQSA-N
XLogP3.40
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 2921539
(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 670521
CID 70381437
CID 70381437
(2S,4aS,6R,8S,8aS)-6-(4-nitrophenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 125463265
(4aR,6S,7R,8S,8aR)-7-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol
CID 139367029
(2S,4aR,6S,7R,8R,8aR)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101080976
(2R,4aR,6S,7S,8R,8aS)-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11056504
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
(2R,4aS,6R,7S,8S,8aR)-6-(4-nitrophenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 125463250
1-chloro-4-nitrobenzene;ethane
CID 90737802
(4aR,6S,7R,8R,8aS)-6-(4-methylphenyl)sulfanyl-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 102479637
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol?
The IUPAC name of (2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol (CID 702804) is (2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol.
What is the SMILES notation for (2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol?
The canonical SMILES for (2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol is O=[N+]([O-])c1ccc(C2O[C@@H](c3ccc(Cl)cc3)OC[C@H]2O)cc1.
What is the InChIKey of (2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol?
The InChIKey is AJGWLCHMWYRDHW-TUOGLVOQSA-N. The full InChI is InChI=1S/C16H14ClNO5/c17-12-5-1-11(2-6-12)16-22-9-14(19)15(23-16)10-3-7-13(8-4-10)18(20)21/h1-8,14-16,19H,9H2/t14-,15?,16+/m1/s1.
What are the key properties of (2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol?
(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol has a molecular weight of 335.74 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol is sourced from PubChem (CID 702804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).