[(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] butanoate

C26H29IO7 — CID 11135628

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] butanoate

[(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] butanoate (PubChem CID 11135628) has the molecular formula C26H29IO7 and a molecular weight of 580.42 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] butanoate.

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] butanoate
• PubChem CID: 11135628
• Molecular Formula: C26H29IO7
• Molecular Weight: 580.42 g/mol
• Exact Mass: 580.10
• 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] butanoate
• SMILES: C=CCO[C@@H]1[C@@H](OC(=O)CCC)[C@H](Oc2ccc(I)cc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12
• InChI: InChI=1S/C26H29IO7/c1-3-8-21(28)33-24-23(29-15-4-2)22-20(16-30-25(34-22)17-9-6-5-7-10-17)32-26(24)31-19-13-11-18(27)12-14-19/h4-7,9-14,20,22-26H,2-3,8,15-16H2,1H3/t20-,22-,23+,24-,25-,26-/m1/s1
• InChIKey: HNLDXVQOVBUHHC-KBBOSMITSA-N
• XLogP: 4.79
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.42
LogP ≤ 5	4.79
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] butanoate?

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] butanoate (CID 11135628) 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] butanoate.

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] butanoate?

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] butanoate is C=CCO[C@@H]1[C@@H](OC(=O)CCC)[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] butanoate?

The InChIKey is HNLDXVQOVBUHHC-KBBOSMITSA-N. The full InChI is InChI=1S/C26H29IO7/c1-3-8-21(28)33-24-23(29-15-4-2)22-20(16-30-25(34-22)17-9-6-5-7-10-17)32-26(24)31-19-13-11-18(27)12-14-19/h4-7,9-14,20,22-26H,2-3,8,15-16H2,1H3/t20-,22-,23+,24-,25-,26-/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] butanoate?

[(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] butanoate has a molecular weight of 580.42 g/mol, XLogP of 4.79, 9 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] butanoate is sourced from PubChem (CID 11135628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).