(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C37H36O5S — CID 121396127

About (2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 121396127) has the molecular formula C37H36O5S and a molecular weight of 592.76 g/mol. Its IUPAC name is (2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

• Compound Name: (2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• PubChem CID: 121396127
• Molecular Formula: C37H36O5S
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.23
• IUPAC Name: (2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
• SMILES: CCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccc3ccccc3c2)[C@H]1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C37H36O5S/c1-2-43-37-35(39-23-26-17-19-28-11-7-9-15-31(28)21-26)34(38-22-25-16-18-27-10-6-8-14-30(27)20-25)33-32(41-37)24-40-36(42-33)29-12-4-3-5-13-29/h3-21,32-37H,2,22-24H2,1H3/t32-,33+,34+,35-,36+,37+/m1/s1
• InChIKey: CXENRNRITGFTIF-SALXNQQMSA-N
• XLogP: 8.06
• TPSA: 46.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The IUPAC name of (2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 121396127) is (2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

What is the SMILES notation for (2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The canonical SMILES for (2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCS[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccc3ccccc3c2)[C@H]1OCc1ccc2ccccc2c1.

What is the InChIKey of (2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

The InChIKey is CXENRNRITGFTIF-SALXNQQMSA-N. The full InChI is InChI=1S/C37H36O5S/c1-2-43-37-35(39-23-26-17-19-28-11-7-9-15-31(28)21-26)34(38-22-25-16-18-27-10-6-8-14-30(27)20-25)33-32(41-37)24-40-36(42-33)29-12-4-3-5-13-29/h3-21,32-37H,2,22-24H2,1H3/t32-,33+,34+,35-,36+,37+/m1/s1.

What are the key properties of (2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?

(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 592.76 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 121396127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).