[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C30H36O8Si — CID 101232750

About [(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 101232750) has the molecular formula C30H36O8Si and a molecular weight of 552.70 g/mol. Its IUPAC name is [(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• PubChem CID: 101232750
• Molecular Formula: C30H36O8Si
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.22
• IUPAC Name: [(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCC[Si](C)(C)C)O[C@@H]2COC(c3c4ccccc4cc4ccccc34)O[C@@H]12
• InChI: InChI=1S/C30H36O8Si/c1-18(31)35-27-26-24(37-30(28(27)36-19(2)32)33-14-15-39(3,4)5)17-34-29(38-26)25-22-12-8-6-10-20(22)16-21-11-7-9-13-23(21)25/h6-13,16,24,26-30H,14-15,17H2,1-5H3/t24-,26-,27+,28-,29?,30-/m1/s1
• InChIKey: BJZLYFCUYWVQEH-SDXZELHFSA-N
• XLogP: 5.35
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The IUPAC name of [(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 101232750) is [(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

What is the SMILES notation for [(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The canonical SMILES for [(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCC[Si](C)(C)C)O[C@@H]2COC(c3c4ccccc4cc4ccccc34)O[C@@H]12.

What is the InChIKey of [(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

The InChIKey is BJZLYFCUYWVQEH-SDXZELHFSA-N. The full InChI is InChI=1S/C30H36O8Si/c1-18(31)35-27-26-24(37-30(28(27)36-19(2)32)33-14-15-39(3,4)5)17-34-29(38-26)25-22-12-8-6-10-20(22)16-21-11-7-9-13-23(21)25/h6-13,16,24,26-30H,14-15,17H2,1-5H3/t24-,26-,27+,28-,29?,30-/m1/s1.

What are the key properties of [(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?

[(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 552.70 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7R,8S,8aR)-7-acetyloxy-2-anthracen-9-yl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 101232750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).