(6S,8S,8aS)-6-[[(6R,8R,8aR)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C47H48O9S — CID 91524066

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

(6S,8S,8aS)-6-[[(6R,8R,8aR)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 91524066) has the molecular formula C47H48O9S and a molecular weight of 788.96 g/mol. Its IUPAC name is (6S,8S,8aS)-6-[[(6R,8R,8aR)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (6S,8S,8aS)-6-[[(6R,8R,8aR)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 91524066
• Molecular Formula: C47H48O9S
• Molecular Weight: 788.96 g/mol
• Exact Mass: 788.30
• IUPAC Name: (6S,8S,8aS)-6-[[(6R,8R,8aR)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: CC1[C@H](OC2[C@@H](Sc3ccccc3)OC3COC(c4ccccc4)O[C@H]3[C@H]2OCc2ccccc2)OC2COC(c3ccccc3)O[C@H]2[C@H]1OCc1ccccc1
• InChI: InChI=1S/C47H48O9S/c1-31-39(48-27-32-17-7-2-8-18-32)40-37(29-50-45(54-40)34-21-11-4-12-22-34)52-44(31)56-43-42(49-28-33-19-9-3-10-20-33)41-38(53-47(43)57-36-25-15-6-16-26-36)30-51-46(55-41)35-23-13-5-14-24-35/h2-26,31,37-47H,27-30H2,1H3/t31?,37?,38?,39-,40+,41+,42+,43?,44-,45?,46?,47+/m0/s1
• InChIKey: QARPKTCFCGDGSD-LTRYDERFSA-N
• XLogP: 8.65
• TPSA: 83.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.96
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (6S,8S,8aS)-6-[[(6R,8R,8aR)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 91524066) is (6S,8S,8aS)-6-[[(6R,8R,8aR)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

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

The canonical SMILES for (6S,8S,8aS)-6-[[(6R,8R,8aR)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CC1[C@H](OC2[C@@H](Sc3ccccc3)OC3COC(c4ccccc4)O[C@H]3[C@H]2OCc2ccccc2)OC2COC(c3ccccc3)O[C@H]2[C@H]1OCc1ccccc1.

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

The InChIKey is QARPKTCFCGDGSD-LTRYDERFSA-N. The full InChI is InChI=1S/C47H48O9S/c1-31-39(48-27-32-17-7-2-8-18-32)40-37(29-50-45(54-40)34-21-11-4-12-22-34)52-44(31)56-43-42(49-28-33-19-9-3-10-20-33)41-38(53-47(43)57-36-25-15-6-16-26-36)30-51-46(55-41)35-23-13-5-14-24-35/h2-26,31,37-47H,27-30H2,1H3/t31?,37?,38?,39-,40+,41+,42+,43?,44-,45?,46?,47+/m0/s1.

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

(6S,8S,8aS)-6-[[(6R,8R,8aR)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 788.96 g/mol, XLogP of 8.65, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,8aS)-6-[[(6R,8R,8aR)-2-phenyl-8-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 91524066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).