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

C35H42O7S — CID 90111606

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

[(4aR,6R,7S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate (PubChem CID 90111606) has the molecular formula C35H42O7S and a molecular weight of 606.78 g/mol. Its IUPAC name is [(4aR,6R,7S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate.

Molecular Properties

• Compound Name: [(4aR,6R,7S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate
• PubChem CID: 90111606
• Molecular Formula: C35H42O7S
• Molecular Weight: 606.78 g/mol
• Exact Mass: 606.27
• IUPAC Name: [(4aR,6R,7S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate
• SMILES: CCCCCCCC(=O)O[C@H]1[C@@H](OCc2ccc(OC)cc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1
• InChI: InChI=1S/C35H42O7S/c1-3-4-5-6-13-18-30(36)41-33-32(38-23-25-19-21-27(37-2)22-20-25)31-29(40-35(33)43-28-16-11-8-12-17-28)24-39-34(42-31)26-14-9-7-10-15-26/h7-12,14-17,19-22,29,31-35H,3-6,13,18,23-24H2,1-2H3/t29-,31-,32+,33+,34?,35-/m1/s1
• InChIKey: WGGAYNYZCLJGRS-QCWKHDCMSA-N
• XLogP: 7.48
• TPSA: 72.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.78
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4aR,6R,7S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate (CID 90111606) is [(4aR,6R,7S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate.

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

The canonical SMILES for [(4aR,6R,7S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate is CCCCCCCC(=O)O[C@H]1[C@@H](OCc2ccc(OC)cc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@@H]1Sc1ccccc1.

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

The InChIKey is WGGAYNYZCLJGRS-QCWKHDCMSA-N. The full InChI is InChI=1S/C35H42O7S/c1-3-4-5-6-13-18-30(36)41-33-32(38-23-25-19-21-27(37-2)22-20-25)31-29(40-35(33)43-28-16-11-8-12-17-28)24-39-34(42-31)26-14-9-7-10-15-26/h7-12,14-17,19-22,29,31-35H,3-6,13,18,23-24H2,1-2H3/t29-,31-,32+,33+,34?,35-/m1/s1.

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

[(4aR,6R,7S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate has a molecular weight of 606.78 g/mol, XLogP of 7.48, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] octanoate is sourced from PubChem (CID 90111606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).