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

C33H32O6S — CID 11387360

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

[(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 11387360) has the molecular formula C33H32O6S and a molecular weight of 556.68 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-(2-methylnaphthalen-1-yl)oxy-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-ethylsulfanyl-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 11387360
• Molecular Formula: C33H32O6S
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.19
• IUPAC Name: [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: CCS[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](Oc2c(C)ccc3ccccc23)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C33H32O6S/c1-3-40-33-30(38-31(34)23-13-6-4-7-14-23)29(37-27-21(2)18-19-22-12-10-11-17-25(22)27)28-26(36-33)20-35-32(39-28)24-15-8-5-9-16-24/h4-19,26,28-30,32-33H,3,20H2,1-2H3/t26-,28+,29+,30-,32?,33+/m1/s1
• InChIKey: VGWQFSUPVDTQKQ-NGWRJAJHSA-N
• XLogP: 6.71
• TPSA: 63.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-(2-methylnaphthalen-1-yl)oxy-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-ethylsulfanyl-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 11387360) is [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-(2-methylnaphthalen-1-yl)oxy-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-ethylsulfanyl-8-(2-methylnaphthalen-1-yl)oxy-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-ethylsulfanyl-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CCS[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](Oc2c(C)ccc3ccccc23)[C@H]1OC(=O)c1ccccc1.

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

The InChIKey is VGWQFSUPVDTQKQ-NGWRJAJHSA-N. The full InChI is InChI=1S/C33H32O6S/c1-3-40-33-30(38-31(34)23-13-6-4-7-14-23)29(37-27-21(2)18-19-22-12-10-11-17-25(22)27)28-26(36-33)20-35-32(39-28)24-15-8-5-9-16-24/h4-19,26,28-30,32-33H,3,20H2,1-2H3/t26-,28+,29+,30-,32?,33+/m1/s1.

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

[(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 556.68 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-8-(2-methylnaphthalen-1-yl)oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 11387360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).