9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one

C27H46N4O7Si2 — CID 136880809

About 9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one

9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one (PubChem CID 136880809) has the molecular formula C27H46N4O7Si2 and a molecular weight of 594.86 g/mol. Its IUPAC name is 9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one
• PubChem CID: 136880809
• Molecular Formula: C27H46N4O7Si2
• Molecular Weight: 594.86 g/mol
• Exact Mass: 594.29
• IUPAC Name: 9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one
• SMILES: CO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(C(=O)C(C)C)nc21
• InChI: InChI=1S/C27H46N4O7Si2/c1-14(2)21(32)24-29-25-20(26(33)30-24)28-13-31(25)27-23(34-11)22-19(36-27)12-35-39(15(3)4,16(5)6)38-40(37-22,17(7)8)18(9)10/h13-19,22-23,27H,12H2,1-11H3,(H,29,30,33)/t19-,22-,23-,27-/m1/s1
• InChIKey: YCJUCMOQCCCFTM-CPLTYXLBSA-N
• XLogP: 4.83
• TPSA: 126.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.86
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one?

The IUPAC name of 9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one (CID 136880809) is 9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one.

What is the SMILES notation for 9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one?

The canonical SMILES for 9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one is CO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(C(=O)C(C)C)nc21.

What is the InChIKey of 9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one?

The InChIKey is YCJUCMOQCCCFTM-CPLTYXLBSA-N. The full InChI is InChI=1S/C27H46N4O7Si2/c1-14(2)21(32)24-29-25-20(26(33)30-24)28-13-31(25)27-23(34-11)22-19(36-27)12-35-39(15(3)4,16(5)6)38-40(37-22,17(7)8)18(9)10/h13-19,22-23,27H,12H2,1-11H3,(H,29,30,33)/t19-,22-,23-,27-/m1/s1.

What are the key properties of 9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one?

9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one has a molecular weight of 594.86 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6aR,8R,9R,9aR)-9-methoxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-(2-methylpropanoyl)-1H-purin-6-one is sourced from PubChem (CID 136880809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).