[(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene

C35H38O5S — CID 91135296

About [(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene

[(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene (PubChem CID 91135296) has the molecular formula C35H38O5S and a molecular weight of 570.75 g/mol. Its IUPAC name is [(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene.

Molecular Properties

• Compound Name: [(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene
• PubChem CID: 91135296
• Molecular Formula: C35H38O5S
• Molecular Weight: 570.75 g/mol
• Exact Mass: 570.24
• IUPAC Name: [(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene
• SMILES: CCS[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](C)C1OC(=O)c1ccccc1.CCc1ccc2ccccc2c1
• InChI: InChI=1S/C23H26O5S.C12H12/c1-3-29-23-20(27-21(24)16-10-6-4-7-11-16)15(2)19-18(26-23)14-25-22(28-19)17-12-8-5-9-13-17;1-2-10-7-8-11-5-3-4-6-12(11)9-10/h4-13,15,18-20,22-23H,3,14H2,1-2H3;3-9H,2H2,1H3/t15-,18?,19-,20?,22?,23-;/m0./s1
• InChIKey: RQXXMKRJRXYNSM-QGSXNGJYSA-N
• XLogP: 7.84
• TPSA: 53.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.75
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene?

The IUPAC name of [(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene (CID 91135296) is [(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene.

What is the SMILES notation for [(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene?

The canonical SMILES for [(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene is CCS[C@@H]1OC2COC(c3ccccc3)O[C@H]2[C@H](C)C1OC(=O)c1ccccc1.CCc1ccc2ccccc2c1.

What is the InChIKey of [(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene?

The InChIKey is RQXXMKRJRXYNSM-QGSXNGJYSA-N. The full InChI is InChI=1S/C23H26O5S.C12H12/c1-3-29-23-20(27-21(24)16-10-6-4-7-11-16)15(2)19-18(26-23)14-25-22(28-19)17-12-8-5-9-13-17;1-2-10-7-8-11-5-3-4-6-12(11)9-10/h4-13,15,18-20,22-23H,3,14H2,1-2H3;3-9H,2H2,1H3/t15-,18?,19-,20?,22?,23-;/m0./s1.

What are the key properties of [(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene?

[(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene has a molecular weight of 570.75 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8S,8aS)-6-ethylsulfanyl-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate;2-ethylnaphthalene is sourced from PubChem (CID 91135296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).