[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C27H33NO8S — CID 10673804

About [(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 10673804) has the molecular formula C27H33NO8S and a molecular weight of 531.63 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 10673804
• Molecular Formula: C27H33NO8S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.19
• IUPAC Name: [(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: CCS[C@@H]1O[C@@H]2COC(c3ccc(OC)cc3)O[C@H]2[C@H](OC(=O)NC(C)C)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C27H33NO8S/c1-5-37-26-23(34-24(29)17-9-7-6-8-10-17)22(36-27(30)28-16(2)3)21-20(33-26)15-32-25(35-21)18-11-13-19(31-4)14-12-18/h6-14,16,20-23,25-26H,5,15H2,1-4H3,(H,28,30)/t20-,21-,22+,23-,25?,26+/m1/s1
• InChIKey: OMLMQYJAHFAFSF-VWZMAQMFSA-N
• XLogP: 4.32
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The IUPAC name of [(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 10673804) is [(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

What is the SMILES notation for [(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The canonical SMILES for [(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CCS[C@@H]1O[C@@H]2COC(c3ccc(OC)cc3)O[C@H]2[C@H](OC(=O)NC(C)C)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The InChIKey is OMLMQYJAHFAFSF-VWZMAQMFSA-N. The full InChI is InChI=1S/C27H33NO8S/c1-5-37-26-23(34-24(29)17-9-7-6-8-10-17)22(36-27(30)28-16(2)3)21-20(33-26)15-32-25(35-21)18-11-13-19(31-4)14-12-18/h6-14,16,20-23,25-26H,5,15H2,1-4H3,(H,28,30)/t20-,21-,22+,23-,25?,26+/m1/s1.

What are the key properties of [(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 531.63 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-(4-methoxyphenyl)-8-(propan-2-ylcarbamoyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 10673804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).