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

C36H38O7S — CID 163285030

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

(4aS,6S,7S,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 163285030) has the molecular formula C36H38O7S and a molecular weight of 614.76 g/mol. Its IUPAC name is (4aS,6S,7S,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (4aS,6S,7S,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 163285030
• Molecular Formula: C36H38O7S
• Molecular Weight: 614.76 g/mol
• Exact Mass: 614.23
• IUPAC Name: (4aS,6S,7S,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: COc1ccc(CO[C@H]2[C@@H]3OC(c4ccccc4)OC[C@@H]3O[C@@H](Sc3ccc(C)cc3)[C@H]2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H38O7S/c1-24-9-19-30(20-10-24)44-36-34(40-22-26-13-17-29(38-3)18-14-26)33(39-21-25-11-15-28(37-2)16-12-25)32-31(42-36)23-41-35(43-32)27-7-5-4-6-8-27/h4-20,31-36H,21-23H2,1-3H3/t31-,32+,33-,34-,35?,36-/m0/s1
• InChIKey: XDMDBBNGQIOPHS-GJCRPKSISA-N
• XLogP: 7.11
• TPSA: 64.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.76
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4aS,6S,7S,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 163285030) is (4aS,6S,7S,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

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

The canonical SMILES for (4aS,6S,7S,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is COc1ccc(CO[C@H]2[C@@H]3OC(c4ccccc4)OC[C@@H]3O[C@@H](Sc3ccc(C)cc3)[C@H]2OCc2ccc(OC)cc2)cc1.

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

The InChIKey is XDMDBBNGQIOPHS-GJCRPKSISA-N. The full InChI is InChI=1S/C36H38O7S/c1-24-9-19-30(20-10-24)44-36-34(40-22-26-13-17-29(38-3)18-14-26)33(39-21-25-11-15-28(37-2)16-12-25)32-31(42-36)23-41-35(43-32)27-7-5-4-6-8-27/h4-20,31-36H,21-23H2,1-3H3/t31-,32+,33-,34-,35?,36-/m0/s1.

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

(4aS,6S,7S,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 614.76 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6S,7S,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 163285030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).