(4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol

C11H13NO9 — CID 70120654

IUPAC(4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
SMILESO=[N+]([O-])c1ccc(C2OC[C@@H]3OC(O)[C@@H](O)[C@H](O)[C@H]3O2)o1
InChIInChI=1S/C11H13NO9/c13-7-8(14)10(15)20-5-3-18-11(21-9(5)7)4-1-2-6(19-4)12(16)17/h1-2,5,7-11,13-15H,3H2/t5-,7-,8-,9-,10?,11?/m0/s1
InChIKeyJAZUCJPQEYDFDL-XEARTXKYSA-N
MW303.22 g/mol
LogP-0.96
Rot. Bonds2

About (4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol

(4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol (PubChem CID 70120654) has the molecular formula C11H13NO9 and a molecular weight of 303.22 g/mol. Its IUPAC name is (4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol.

Molecular Properties

Compound Name(4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
PubChem CID70120654
Molecular FormulaC11H13NO9
Molecular Weight303.22 g/mol
Exact Mass303.06
IUPAC Name(4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
SMILESO=[N+]([O-])c1ccc(C2OC[C@@H]3OC(O)[C@@H](O)[C@H](O)[C@H]3O2)o1
InChIInChI=1S/C11H13NO9/c13-7-8(14)10(15)20-5-3-18-11(21-9(5)7)4-1-2-6(19-4)12(16)17/h1-2,5,7-11,13-15H,3H2/t5-,7-,8-,9-,10?,11?/m0/s1
InChIKeyJAZUCJPQEYDFDL-XEARTXKYSA-N
XLogP-0.96
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol?
The IUPAC name of (4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol (CID 70120654) is (4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol.
What is the SMILES notation for (4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol?
The canonical SMILES for (4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol is O=[N+]([O-])c1ccc(C2OC[C@@H]3OC(O)[C@@H](O)[C@H](O)[C@H]3O2)o1.
What is the InChIKey of (4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol?
The InChIKey is JAZUCJPQEYDFDL-XEARTXKYSA-N. The full InChI is InChI=1S/C11H13NO9/c13-7-8(14)10(15)20-5-3-18-11(21-9(5)7)4-1-2-6(19-4)12(16)17/h1-2,5,7-11,13-15H,3H2/t5-,7-,8-,9-,10?,11?/m0/s1.
What are the key properties of (4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol?
(4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol has a molecular weight of 303.22 g/mol, XLogP of -0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,8S,8aR)-2-(5-nitrofuran-2-yl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol is sourced from PubChem (CID 70120654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).