1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one

C21H38N2O5SSi2 — CID 175677702

IUPAC1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=S)[nH]c3=O)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C21H38N2O5SSi2/c1-13(2)30(14(3)4)25-12-18-17(27-31(28-30,15(5)6)16(7)8)11-20(26-18)23-10-9-19(29)22-21(23)24/h9-10,13-18,20H,11-12H2,1-8H3,(H,22,24,29)/t17-,18+,20+/m0/s1
InChIKeyYJLBFRUQFBJUHX-NLWGTHIKSA-N
MW486.78 g/mol
LogP5.15
Rot. Bonds5

About 1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one

1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one (PubChem CID 175677702) has the molecular formula C21H38N2O5SSi2 and a molecular weight of 486.78 g/mol. Its IUPAC name is 1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one
PubChem CID175677702
Molecular FormulaC21H38N2O5SSi2
Molecular Weight486.78 g/mol
Exact Mass486.20
IUPAC Name1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=S)[nH]c3=O)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C21H38N2O5SSi2/c1-13(2)30(14(3)4)25-12-18-17(27-31(28-30,15(5)6)16(7)8)11-20(26-18)23-10-9-19(29)22-21(23)24/h9-10,13-18,20H,11-12H2,1-8H3,(H,22,24,29)/t17-,18+,20+/m0/s1
InChIKeyYJLBFRUQFBJUHX-NLWGTHIKSA-N
XLogP5.15
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one (CID 175677702) is 1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=S)[nH]c3=O)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one?
The InChIKey is YJLBFRUQFBJUHX-NLWGTHIKSA-N. The full InChI is InChI=1S/C21H38N2O5SSi2/c1-13(2)30(14(3)4)25-12-18-17(27-31(28-30,15(5)6)16(7)8)11-20(26-18)23-10-9-19(29)22-21(23)24/h9-10,13-18,20H,11-12H2,1-8H3,(H,22,24,29)/t17-,18+,20+/m0/s1.
What are the key properties of 1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one?
1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one has a molecular weight of 486.78 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,8R,9aS)-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]-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 175677702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).