(4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C27H28O4S2 — CID 102161533

About (4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 102161533) has the molecular formula C27H28O4S2 and a molecular weight of 480.65 g/mol. Its IUPAC name is (4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 102161533
• Molecular Formula: C27H28O4S2
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.14
• IUPAC Name: (4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: CS[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1
• InChI: InChI=1S/C27H28O4S2/c1-32-25-24(28-17-19-11-5-2-6-12-19)23-22(30-27(25)33-21-15-9-4-10-16-21)18-29-26(31-23)20-13-7-3-8-14-20/h2-16,22-27H,17-18H2,1H3/t22-,23-,24+,25-,26?,27-/m1/s1
• InChIKey: WFCTXLPTKLAUSN-SXNDZAMQSA-N
• XLogP: 5.93
• TPSA: 36.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 102161533) is (4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CS[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1.

What is the InChIKey of (4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is WFCTXLPTKLAUSN-SXNDZAMQSA-N. The full InChI is InChI=1S/C27H28O4S2/c1-32-25-24(28-17-19-11-5-2-6-12-19)23-22(30-27(25)33-21-15-9-4-10-16-21)18-29-26(31-23)20-13-7-3-8-14-20/h2-16,22-27H,17-18H2,1H3/t22-,23-,24+,25-,26?,27-/m1/s1.

What are the key properties of (4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 480.65 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7R,8S,8aR)-7-methylsulfanyl-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 102161533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).