[(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C26H28O8S — CID 15281742

About [(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 15281742) has the molecular formula C26H28O8S and a molecular weight of 500.57 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 15281742
• Molecular Formula: C26H28O8S
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.15
• IUPAC Name: [(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: CS[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OC(=O)CCC(C)=O)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C26H28O8S/c1-16(27)13-14-20(28)32-22-21-19(15-30-25(34-21)18-11-7-4-8-12-18)31-26(35-2)23(22)33-24(29)17-9-5-3-6-10-17/h3-12,19,21-23,25-26H,13-15H2,1-2H3/t19-,21+,22+,23-,25?,26+/m1/s1
• InChIKey: UQTZDYAYVMGQJT-VTERETGXSA-N
• XLogP: 3.70
• TPSA: 97.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The IUPAC name of [(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 15281742) is [(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

What is the SMILES notation for [(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The canonical SMILES for [(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CS[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](OC(=O)CCC(C)=O)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The InChIKey is UQTZDYAYVMGQJT-VTERETGXSA-N. The full InChI is InChI=1S/C26H28O8S/c1-16(27)13-14-20(28)32-22-21-19(15-30-25(34-21)18-11-7-4-8-12-18)31-26(35-2)23(22)33-24(29)17-9-5-3-6-10-17/h3-12,19,21-23,25-26H,13-15H2,1-2H3/t19-,21+,22+,23-,25?,26+/m1/s1.

What are the key properties of [(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

[(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 500.57 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8S,8aS)-6-methylsulfanyl-8-(4-oxopentanoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 15281742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).