(6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile

C23H39N3O7Si2 — CID 70907701

About (6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile

(6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile (PubChem CID 70907701) has the molecular formula C23H39N3O7Si2 and a molecular weight of 525.75 g/mol. Its IUPAC name is (6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile.

Molecular Properties

• Compound Name: (6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile
• PubChem CID: 70907701
• Molecular Formula: C23H39N3O7Si2
• Molecular Weight: 525.75 g/mol
• Exact Mass: 525.23
• IUPAC Name: (6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@](C#N)(n3ccc(=O)[nH]c3=O)[C@](C)(O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C23H39N3O7Si2/c1-14(2)34(15(3)4)30-12-18-20(32-35(33-34,16(5)6)17(7)8)22(9,29)23(13-24,31-18)26-11-10-19(27)25-21(26)28/h10-11,14-18,20,29H,12H2,1-9H3,(H,25,27,28)/t18-,20-,22-,23-/m1/s1
• InChIKey: VQBIHLQCEOGWCZ-KPUOSGPGSA-N
• XLogP: 2.82
• TPSA: 135.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.75
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile?

The IUPAC name of (6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile (CID 70907701) is (6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile.

What is the SMILES notation for (6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile?

The canonical SMILES for (6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@](C#N)(n3ccc(=O)[nH]c3=O)[C@](C)(O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of (6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile?

The InChIKey is VQBIHLQCEOGWCZ-KPUOSGPGSA-N. The full InChI is InChI=1S/C23H39N3O7Si2/c1-14(2)34(15(3)4)30-12-18-20(32-35(33-34,16(5)6)17(7)8)22(9,29)23(13-24,31-18)26-11-10-19(27)25-21(26)28/h10-11,14-18,20,29H,12H2,1-9H3,(H,25,27,28)/t18-,20-,22-,23-/m1/s1.

What are the key properties of (6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile?

(6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile has a molecular weight of 525.75 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,8R,9R,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocine-8-carbonitrile is sourced from PubChem (CID 70907701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).