(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C37H40O8S — CID 67229561

About (4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 67229561) has the molecular formula C37H40O8S and a molecular weight of 644.79 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 67229561
• Molecular Formula: C37H40O8S
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.24
• IUPAC Name: (4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: COc1ccc(CO[C@H]2[C@H]3OC(c4ccc(OC)cc4)OC[C@H]3O[C@@H](Sc3ccc(C)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H40O8S/c1-24-5-19-31(20-6-24)46-37-35(42-22-26-9-15-29(39-3)16-10-26)34(41-21-25-7-13-28(38-2)14-8-25)33-32(44-37)23-43-36(45-33)27-11-17-30(40-4)18-12-27/h5-20,32-37H,21-23H2,1-4H3/t32-,33+,34+,35-,36?,37+/m1/s1
• InChIKey: GYMGSDHLLHHNRF-IUTSXMMASA-N
• XLogP: 7.12
• TPSA: 73.84 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 67229561) is (4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is COc1ccc(CO[C@H]2[C@H]3OC(c4ccc(OC)cc4)OC[C@H]3O[C@@H](Sc3ccc(C)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.

What is the InChIKey of (4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is GYMGSDHLLHHNRF-IUTSXMMASA-N. The full InChI is InChI=1S/C37H40O8S/c1-24-5-19-31(20-6-24)46-37-35(42-22-26-9-15-29(39-3)16-10-26)34(41-21-25-7-13-28(38-2)14-8-25)33-32(44-37)23-43-36(45-33)27-11-17-30(40-4)18-12-27/h5-20,32-37H,21-23H2,1-4H3/t32-,33+,34+,35-,36?,37+/m1/s1.

What are the key properties of (4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 644.79 g/mol, XLogP of 7.12, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 67229561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).