[(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate

C24H25IO7 — CID 11124503

About [(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate

[(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (PubChem CID 11124503) has the molecular formula C24H25IO7 and a molecular weight of 552.36 g/mol. Its IUPAC name is [(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
• PubChem CID: 11124503
• Molecular Formula: C24H25IO7
• Molecular Weight: 552.36 g/mol
• Exact Mass: 552.06
• IUPAC Name: [(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
• SMILES: C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc(I)cc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
• InChI: InChI=1S/C24H25IO7/c1-3-13-27-21-20-19(14-28-23(32-20)16-7-5-4-6-8-16)31-24(22(21)29-15(2)26)30-18-11-9-17(25)10-12-18/h3-12,19-24H,1,13-14H2,2H3/t19-,20-,21+,22-,23-,24-/m1/s1
• InChIKey: HQVJNNHXAJWIAT-UNBXWCMQSA-N
• XLogP: 4.01
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.36
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

The IUPAC name of [(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate (CID 11124503) is [(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate.

What is the SMILES notation for [(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

The canonical SMILES for [(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](Oc2ccc(I)cc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12.

What is the InChIKey of [(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

The InChIKey is HQVJNNHXAJWIAT-UNBXWCMQSA-N. The full InChI is InChI=1S/C24H25IO7/c1-3-13-27-21-20-19(14-28-23(32-20)16-7-5-4-6-8-16)31-24(22(21)29-15(2)26)30-18-11-9-17(25)10-12-18/h3-12,19-24H,1,13-14H2,2H3/t19-,20-,21+,22-,23-,24-/m1/s1.

What are the key properties of [(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate?

[(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate has a molecular weight of 552.36 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,6S,7R,8S,8aR)-6-(4-iodophenoxy)-2-phenyl-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate is sourced from PubChem (CID 11124503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).