[6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate

C52H81N5O15Si2 — CID 167634677

About [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate

[6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate (PubChem CID 167634677) has the molecular formula C52H81N5O15Si2 and a molecular weight of 1072.41 g/mol. Its IUPAC name is [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate
• PubChem CID: 167634677
• Molecular Formula: C52H81N5O15Si2
• Molecular Weight: 1072.41 g/mol
• Exact Mass: 1071.53
• IUPAC Name: [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OCCCCC(=O)CCCOCCOCO[C@H]2C3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(C)C(C)C1OC(C)=O
• InChI: InChI=1S/C52H81N5O15Si2/c1-32(2)73(33(3)4)67-28-43-46(71-74(72-73,34(5)6)35(7)8)47(51(69-43)57-30-55-44-48(53-29-54-49(44)57)56-50(61)40-19-14-13-15-20-40)66-31-63-26-25-62-23-18-22-41(60)21-16-17-24-64-52-37(10)36(9)45(68-39(12)59)42(70-52)27-65-38(11)58/h13-15,19-20,29-30,32-37,42-43,45-47,51-52H,16-18,21-28,31H2,1-12H3,(H,53,54,56,61)/t36?,37?,42?,43-,45?,46?,47+,51-,52?/m1/s1
• InChIKey: NYSDSTMDRGUIJD-KJQVVMLCSA-N
• XLogP: 8.34
• TPSA: 225.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.41
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate?

The IUPAC name of [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate (CID 167634677) is [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(OCCCCC(=O)CCCOCCOCO[C@H]2C3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)C(C)C(C)C1OC(C)=O.

What is the InChIKey of [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate?

The InChIKey is NYSDSTMDRGUIJD-KJQVVMLCSA-N. The full InChI is InChI=1S/C52H81N5O15Si2/c1-32(2)73(33(3)4)67-28-43-46(71-74(72-73,34(5)6)35(7)8)47(51(69-43)57-30-55-44-48(53-29-54-49(44)57)56-50(61)40-19-14-13-15-20-40)66-31-63-26-25-62-23-18-22-41(60)21-16-17-24-64-52-37(10)36(9)45(68-39(12)59)42(70-52)27-65-38(11)58/h13-15,19-20,29-30,32-37,42-43,45-47,51-52H,16-18,21-28,31H2,1-12H3,(H,53,54,56,61)/t36?,37?,42?,43-,45?,46?,47+,51-,52?/m1/s1.

What are the key properties of [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate?

[6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate has a molecular weight of 1072.41 g/mol, XLogP of 8.34, 26 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[8-[2-[[(6aR,8R,9S)-8-(6-benzamidopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxy]ethoxy]-5-oxooctoxy]-3-acetyloxy-4,5-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 167634677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).