ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate

C26H40O8Si — CID 135018906

About ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate

ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate (PubChem CID 135018906) has the molecular formula C26H40O8Si and a molecular weight of 508.68 g/mol. Its IUPAC name is ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate
• PubChem CID: 135018906
• Molecular Formula: C26H40O8Si
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.25
• IUPAC Name: ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)C1(OC(C)=O)OC[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H40O8Si/c1-10-29-23(28)25(6,7)26(33-17(2)27)21(34-35(8,9)24(3,4)5)20-19(16-30-26)31-22(32-20)18-14-12-11-13-15-18/h11-15,19-22H,10,16H2,1-9H3/t19-,20-,21-,22-,26?/m1/s1
• InChIKey: JDPWZOBNWRGFRV-MYCALAORSA-N
• XLogP: 4.74
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate?

The IUPAC name of ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate (CID 135018906) is ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)C1(OC(C)=O)OC[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate?

The InChIKey is JDPWZOBNWRGFRV-MYCALAORSA-N. The full InChI is InChI=1S/C26H40O8Si/c1-10-29-23(28)25(6,7)26(33-17(2)27)21(34-35(8,9)24(3,4)5)20-19(16-30-26)31-22(32-20)18-14-12-11-13-15-18/h11-15,19-22H,10,16H2,1-9H3/t19-,20-,21-,22-,26?/m1/s1.

What are the key properties of ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate?

ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate has a molecular weight of 508.68 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R,3aR,7R,7aR)-6-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]-2-methylpropanoate is sourced from PubChem (CID 135018906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).