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

C32H30O4S2 — CID 102161523

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

(4aR,6S,7S,8S,8aR)-2-phenyl-8-phenylmethoxy-6,7-bis(phenylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 102161523) has the molecular formula C32H30O4S2 and a molecular weight of 542.72 g/mol. Its IUPAC name is (4aR,6S,7S,8S,8aR)-2-phenyl-8-phenylmethoxy-6,7-bis(phenylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (4aR,6S,7S,8S,8aR)-2-phenyl-8-phenylmethoxy-6,7-bis(phenylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 102161523
• Molecular Formula: C32H30O4S2
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.16
• IUPAC Name: (4aR,6S,7S,8S,8aR)-2-phenyl-8-phenylmethoxy-6,7-bis(phenylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: c1ccc(CO[C@H]2[C@@H]3OC(c4ccccc4)OC[C@H]3O[C@@H](Sc3ccccc3)[C@H]2Sc2ccccc2)cc1
• InChI: InChI=1S/C32H30O4S2/c1-5-13-23(14-6-1)21-33-29-28-27(22-34-31(36-28)24-15-7-2-8-16-24)35-32(38-26-19-11-4-12-20-26)30(29)37-25-17-9-3-10-18-25/h1-20,27-32H,21-22H2/t27-,28-,29+,30+,31?,32+/m1/s1
• InChIKey: VLWPXCQXNBYVTG-GAAADJIESA-N
• XLogP: 7.36
• TPSA: 36.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4aR,6S,7S,8S,8aR)-2-phenyl-8-phenylmethoxy-6,7-bis(phenylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 102161523) is (4aR,6S,7S,8S,8aR)-2-phenyl-8-phenylmethoxy-6,7-bis(phenylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

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

The canonical SMILES for (4aR,6S,7S,8S,8aR)-2-phenyl-8-phenylmethoxy-6,7-bis(phenylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is c1ccc(CO[C@H]2[C@@H]3OC(c4ccccc4)OC[C@H]3O[C@@H](Sc3ccccc3)[C@H]2Sc2ccccc2)cc1.

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

The InChIKey is VLWPXCQXNBYVTG-GAAADJIESA-N. The full InChI is InChI=1S/C32H30O4S2/c1-5-13-23(14-6-1)21-33-29-28-27(22-34-31(36-28)24-15-7-2-8-16-24)35-32(38-26-19-11-4-12-20-26)30(29)37-25-17-9-3-10-18-25/h1-20,27-32H,21-22H2/t27-,28-,29+,30+,31?,32+/m1/s1.

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

(4aR,6S,7S,8S,8aR)-2-phenyl-8-phenylmethoxy-6,7-bis(phenylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 542.72 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7S,8S,8aR)-2-phenyl-8-phenylmethoxy-6,7-bis(phenylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 102161523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).