[(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C27H27F13O8 — CID 102081757

About [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 102081757) has the molecular formula C27H27F13O8 and a molecular weight of 726.48 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• PubChem CID: 102081757
• Molecular Formula: C27H27F13O8
• Molecular Weight: 726.48 g/mol
• Exact Mass: 726.15
• IUPAC Name: [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• SMILES: CO[C@H]1O[C@@H]2COC(c3ccc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)O[C@@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C27H27F13O8/c1-12(41)45-18-17-16(47-21(43-3)19(18)46-13(2)42)11-44-20(48-17)15-8-6-14(7-9-15)5-4-10-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h6-9,16-21H,4-5,10-11H2,1-3H3/t16-,17+,18+,19-,20?,21+/m1/s1
• InChIKey: GWPPCRWLOLJBFN-BXLDVZOSSA-N
• XLogP: 6.40
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.48
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The IUPAC name of [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 102081757) is [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

What is the SMILES notation for [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The canonical SMILES for [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CO[C@H]1O[C@@H]2COC(c3ccc(CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)O[C@@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The InChIKey is GWPPCRWLOLJBFN-BXLDVZOSSA-N. The full InChI is InChI=1S/C27H27F13O8/c1-12(41)45-18-17-16(47-21(43-3)19(18)46-13(2)42)11-44-20(48-17)15-8-6-14(7-9-15)5-4-10-22(28,29)23(30,31)24(32,33)25(34,35)26(36,37)27(38,39)40/h6-9,16-21H,4-5,10-11H2,1-3H3/t16-,17+,18+,19-,20?,21+/m1/s1.

What are the key properties of [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

[(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 726.48 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-methoxy-2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 102081757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).