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

C50H54O11S — CID 132532328

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

(4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 132532328) has the molecular formula C50H54O11S and a molecular weight of 863.04 g/mol. Its IUPAC name is (4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 132532328
• Molecular Formula: C50H54O11S
• Molecular Weight: 863.04 g/mol
• Exact Mass: 862.34
• IUPAC Name: (4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: CCS[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccc(OC)cc1
• InChI: InChI=1S/C50H54O11S/c1-3-62-50-46(44(53-29-34-18-10-5-11-19-34)42-40(58-50)32-56-48(60-42)37-22-14-7-15-23-37)61-49-45(54-30-35-24-26-38(51-2)27-25-35)43(52-28-33-16-8-4-9-17-33)41-39(57-49)31-55-47(59-41)36-20-12-6-13-21-36/h4-27,39-50H,3,28-32H2,1-2H3/t39-,40-,41-,42-,43+,44+,45+,46+,47?,48?,49+,50-/m1/s1
• InChIKey: HQUSGYREZNIZTK-QIXRAKBASA-N
• XLogP: 8.57
• TPSA: 101.53 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.04
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 132532328) is (4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

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

The canonical SMILES for (4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCS[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccc(OC)cc1.

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

The InChIKey is HQUSGYREZNIZTK-QIXRAKBASA-N. The full InChI is InChI=1S/C50H54O11S/c1-3-62-50-46(44(53-29-34-18-10-5-11-19-34)42-40(58-50)32-56-48(60-42)37-22-14-7-15-23-37)61-49-45(54-30-35-24-26-38(51-2)27-25-35)43(52-28-33-16-8-4-9-17-33)41-39(57-49)31-55-47(59-41)36-20-12-6-13-21-36/h4-27,39-50H,3,28-32H2,1-2H3/t39-,40-,41-,42-,43+,44+,45+,46+,47?,48?,49+,50-/m1/s1.

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

(4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 863.04 g/mol, XLogP of 8.57, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 132532328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).