(2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C15H19NO7 — CID 25023582

IUPAC(2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C15H19NO7/c1-2-20-15-11(16(18)19)12(17)13-10(22-15)8-21-14(23-13)9-6-4-3-5-7-9/h3-7,10-15,17H,2,8H2,1H3/t10-,11-,12-,13-,14-,15+/m1/s1
InChIKeyNNIJSXPPZPKHFP-OJVARPOJSA-N
MW325.32 g/mol
LogP0.87
Rot. Bonds4

About (2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 25023582) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID25023582
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name(2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILESCCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C15H19NO7/c1-2-20-15-11(16(18)19)12(17)13-10(22-15)8-21-14(23-13)9-6-4-3-5-7-9/h3-7,10-15,17H,2,8H2,1H3/t10-,11-,12-,13-,14-,15+/m1/s1
InChIKeyNNIJSXPPZPKHFP-OJVARPOJSA-N
XLogP0.87
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
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)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 25023582) is (2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1[N+](=O)[O-].
What is the InChIKey of (2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is NNIJSXPPZPKHFP-OJVARPOJSA-N. The full InChI is InChI=1S/C15H19NO7/c1-2-20-15-11(16(18)19)12(17)13-10(22-15)8-21-14(23-13)9-6-4-3-5-7-9/h3-7,10-15,17H,2,8H2,1H3/t10-,11-,12-,13-,14-,15+/m1/s1.
What are the key properties of (2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 325.32 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,8R,8aS)-6-ethoxy-7-nitro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 25023582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).