(6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione

C44H74Cl2N4O14Si4 — CID 161411792

About (6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione

(6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione (PubChem CID 161411792) has the molecular formula C44H74Cl2N4O14Si4 and a molecular weight of 1066.34 g/mol. Its IUPAC name is (6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione
• PubChem CID: 161411792
• Molecular Formula: C44H74Cl2N4O14Si4
• Molecular Weight: 1066.34 g/mol
• Exact Mass: 1064.37
• IUPAC Name: (6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(Cl)(C=O)[C@H]2O[Si](C(C)C)(C(C)C)O1.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@]3(OC3Cl)[C@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/2C22H37ClN2O7Si2/c1-12(2)33(13(3)4)28-11-16-18(31-34(32-33,14(5)6)15(7)8)22(19(23)30-22)20(29-16)25-10-9-17(26)24-21(25)27;1-13(2)33(14(3)4)29-11-17-19(31-34(32-33,15(5)6)16(7)8)22(23,12-26)20(30-17)25-10-9-18(27)24-21(25)28/h9-10,12-16,18-20H,11H2,1-8H3,(H,24,26,27);9-10,12-17,19-20H,11H2,1-8H3,(H,24,27,28)/t16-,18+,19?,20-,22-;17-,19+,20-,22?/m11/s1
• InChIKey: VVOHDYGRFJZKKK-PERMIBSDSA-N
• XLogP: 7.29
• TPSA: 213.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.34
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione?

The IUPAC name of (6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione (CID 161411792) is (6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione.

What is the SMILES notation for (6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione?

The canonical SMILES for (6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C(Cl)(C=O)[C@H]2O[Si](C(C)C)(C(C)C)O1.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@]3(OC3Cl)[C@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of (6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione?

The InChIKey is VVOHDYGRFJZKKK-PERMIBSDSA-N. The full InChI is InChI=1S/2C22H37ClN2O7Si2/c1-12(2)33(13(3)4)28-11-16-18(31-34(32-33,14(5)6)15(7)8)22(19(23)30-22)20(29-16)25-10-9-17(26)24-21(25)27;1-13(2)33(14(3)4)29-11-17-19(31-34(32-33,15(5)6)16(7)8)22(23,12-26)20(30-17)25-10-9-18(27)24-21(25)28/h9-10,12-16,18-20H,11H2,1-8H3,(H,24,26,27);9-10,12-17,19-20H,11H2,1-8H3,(H,24,27,28)/t16-,18+,19?,20-,22-;17-,19+,20-,22?/m11/s1.

What are the key properties of (6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione?

(6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione has a molecular weight of 1066.34 g/mol, XLogP of 7.29, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 161411792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).