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

C49H48O10S — CID 102349965

About (4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-7,8-bis(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)-2-phenyl-6-phenylsulfanyl-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 102349965) has the molecular formula C49H48O10S and a molecular weight of 828.98 g/mol. Its IUPAC name is (4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-7,8-bis(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)-2-phenyl-6-phenylsulfanyl-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 102349965
• Molecular Formula: C49H48O10S
• Molecular Weight: 828.98 g/mol
• Exact Mass: 828.30
• IUPAC Name: (4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: C#CCO[C@H]1[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1
• InChI: InChI=1S/C49H48O10S/c1-2-28-50-45-43(41-39(56-49(45)60-37-26-16-7-17-27-37)32-54-47(58-41)36-24-14-6-15-25-36)59-48-44(52-30-34-20-10-4-11-21-34)42(51-29-33-18-8-3-9-19-33)40-38(55-48)31-53-46(57-40)35-22-12-5-13-23-35/h1,3-27,38-49H,28-32H2/t38-,39-,40-,41-,42+,43+,44+,45+,46?,47?,48+,49-/m1/s1
• InChIKey: VVAQSBMJIDQEDJ-NJKRQMMJSA-N
• XLogP: 8.03
• TPSA: 92.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.98
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-7,8-bis(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)-2-phenyl-6-phenylsulfanyl-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 102349965) is (4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-7,8-bis(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)-2-phenyl-6-phenylsulfanyl-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-7,8-bis(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)-2-phenyl-6-phenylsulfanyl-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is C#CCO[C@H]1[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1.

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

The InChIKey is VVAQSBMJIDQEDJ-NJKRQMMJSA-N. The full InChI is InChI=1S/C49H48O10S/c1-2-28-50-45-43(41-39(56-49(45)60-37-26-16-7-17-27-37)32-54-47(58-41)36-24-14-6-15-25-36)59-48-44(52-30-34-20-10-4-11-21-34)42(51-29-33-18-8-3-9-19-33)40-38(55-48)31-53-46(57-40)35-22-12-5-13-23-35/h1,3-27,38-49H,28-32H2/t38-,39-,40-,41-,42+,43+,44+,45+,46?,47?,48+,49-/m1/s1.

What are the key properties of (4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-7,8-bis(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)-2-phenyl-6-phenylsulfanyl-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 828.98 g/mol, XLogP of 8.03, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 102349965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).