S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate

C18H23NO6S — CID 51055972

About S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate

S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate (PubChem CID 51055972) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate.

Molecular Properties

• Compound Name: S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate
• PubChem CID: 51055972
• Molecular Formula: C18H23NO6S
• Molecular Weight: 381.45 g/mol
• Exact Mass: 381.12
• IUPAC Name: S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate
• SMILES: CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H](SC(C)=O)[C@H]1NC(C)=O
• InChI: InChI=1S/C18H23NO6S/c1-10(20)19-14-16(26-11(2)21)15-13(24-18(14)22-3)9-23-17(25-15)12-7-5-4-6-8-12/h4-8,13-18H,9H2,1-3H3,(H,19,20)/t13-,14-,15-,16+,17?,18-/m1/s1
• InChIKey: VNQSVASFXRNGBY-YJJCSNFXSA-N
• XLogP: 1.62
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.45
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate?

The IUPAC name of S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate (CID 51055972) is S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate.

What is the SMILES notation for S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate?

The canonical SMILES for S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate is CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H](SC(C)=O)[C@H]1NC(C)=O.

What is the InChIKey of S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate?

The InChIKey is VNQSVASFXRNGBY-YJJCSNFXSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-10(20)19-14-16(26-11(2)21)15-13(24-18(14)22-3)9-23-17(25-15)12-7-5-4-6-8-12/h4-8,13-18H,9H2,1-3H3,(H,19,20)/t13-,14-,15-,16+,17?,18-/m1/s1.

What are the key properties of S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate?

S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate has a molecular weight of 381.45 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate is sourced from PubChem (CID 51055972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).