1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione

C47H72N6O19Si2 — CID 160761215

About 1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione

1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione (PubChem CID 160761215) has the molecular formula C47H72N6O19Si2 and a molecular weight of 1081.29 g/mol. Its IUPAC name is 1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione
• PubChem CID: 160761215
• Molecular Formula: C47H72N6O19Si2
• Molecular Weight: 1081.29 g/mol
• Exact Mass: 1080.44
• IUPAC Name: 1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione
• SMILES: C=CC[C@]1(O)C(n2ccc(=O)[nH]c2=O)OC2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]21.O=c1ccn(C2OC(CO)[C@@H](O)[C@]23CCCO3)c(=O)[nH]1.O=c1ccn(C2OC(CO)[C@@H](O)[C@]23CCO3)c(=O)[nH]1
• InChI: InChI=1S/C24H42N2O7Si2.C12H16N2O6.C11H14N2O6/c1-10-12-24(29)21-19(31-22(24)26-13-11-20(27)25-23(26)28)14-30-34(15(2)3,16(4)5)33-35(32-21,17(6)7)18(8)9;15-6-7-9(17)12(3-1-5-19-12)10(20-7)14-4-2-8(16)13-11(14)18;14-5-6-8(16)11(2-4-18-11)9(19-6)13-3-1-7(15)12-10(13)17/h10-11,13,15-19,21-22,29H,1,12,14H2,2-9H3,(H,25,27,28);2,4,7,9-10,15,17H,1,3,5-6H2,(H,13,16,18);1,3,6,8-9,14,16H,2,4-5H2,(H,12,15,17)/t19?,21-,22?,24-;7?,9-,10?,12-;6?,8-,9?,11-/m111/s1
• InChIKey: RYCBMBURRUQWEJ-REZXWZKPSA-N
• XLogP: -0.02
• TPSA: 339.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.29
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione (CID 160761215) is 1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione is C=CC[C@]1(O)C(n2ccc(=O)[nH]c2=O)OC2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]21.O=c1ccn(C2OC(CO)[C@@H](O)[C@]23CCCO3)c(=O)[nH]1.O=c1ccn(C2OC(CO)[C@@H](O)[C@]23CCO3)c(=O)[nH]1.

What is the InChIKey of 1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione?

The InChIKey is RYCBMBURRUQWEJ-REZXWZKPSA-N. The full InChI is InChI=1S/C24H42N2O7Si2.C12H16N2O6.C11H14N2O6/c1-10-12-24(29)21-19(31-22(24)26-13-11-20(27)25-23(26)28)14-30-34(15(2)3,16(4)5)33-35(32-21,17(6)7)18(8)9;15-6-7-9(17)12(3-1-5-19-12)10(20-7)14-4-2-8(16)13-11(14)18;14-5-6-8(16)11(2-4-18-11)9(19-6)13-3-1-7(15)12-10(13)17/h10-11,13,15-19,21-22,29H,1,12,14H2,2-9H3,(H,25,27,28);2,4,7,9-10,15,17H,1,3,5-6H2,(H,13,16,18);1,3,6,8-9,14,16H,2,4-5H2,(H,12,15,17)/t19?,21-,22?,24-;7?,9-,10?,12-;6?,8-,9?,11-/m111/s1.

What are the key properties of 1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione?

1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione has a molecular weight of 1081.29 g/mol, XLogP of -0.02, 11 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-2-enyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione;1-[(5R,9R)-9-hydroxy-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione;1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 160761215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).