(2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C19H19NO7 — CID 15956737

IUPAC(2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESO=[N+]([O-])c1ccc([C@@H]2OC[C@H]3O[C@@H](c4ccccc4)[C@H](O)[C@@H](O)[C@@H]3O2)cc1
InChIInChI=1S/C19H19NO7/c21-15-16(22)18-14(26-17(15)11-4-2-1-3-5-11)10-25-19(27-18)12-6-8-13(9-7-12)20(23)24/h1-9,14-19,21-22H,10H2/t14-,15-,16-,17+,18-,19-/m1/s1
InChIKeyIJIJAJSWLPBRHR-WVXCVLBUSA-N
MW373.36 g/mol
LogP1.87
Rot. Bonds3

About (2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 15956737) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID15956737
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name(2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESO=[N+]([O-])c1ccc([C@@H]2OC[C@H]3O[C@@H](c4ccccc4)[C@H](O)[C@@H](O)[C@@H]3O2)cc1
InChIInChI=1S/C19H19NO7/c21-15-16(22)18-14(26-17(15)11-4-2-1-3-5-11)10-25-19(27-18)12-6-8-13(9-7-12)20(23)24/h1-9,14-19,21-22H,10H2/t14-,15-,16-,17+,18-,19-/m1/s1
InChIKeyIJIJAJSWLPBRHR-WVXCVLBUSA-N
XLogP1.87
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 15956737) is (2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is O=[N+]([O-])c1ccc([C@@H]2OC[C@H]3O[C@@H](c4ccccc4)[C@H](O)[C@@H](O)[C@@H]3O2)cc1.
What is the InChIKey of (2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is IJIJAJSWLPBRHR-WVXCVLBUSA-N. The full InChI is InChI=1S/C19H19NO7/c21-15-16(22)18-14(26-17(15)11-4-2-1-3-5-11)10-25-19(27-18)12-6-8-13(9-7-12)20(23)24/h1-9,14-19,21-22H,10H2/t14-,15-,16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 373.36 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,8R,8aS)-2-(4-nitrophenyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 15956737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).