1-[(6aR,8R,9S,9aR)-9-methyl-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

C22H40N2O5SSi2 — CID 131748883

IUPAC1-[(6aR,8R,9S,9aR)-9-methyl-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@@H](C)[C@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C22H40N2O5SSi2/c1-13(2)31(14(3)4)26-12-18-20(28-32(29-31,15(5)6)16(7)8)17(9)21(27-18)24-11-10-19(30)23-22(24)25/h10-11,13-18,20-21H,12H2,1-9H3,(H,23,25,30)/t17-,18+,20+,21+/m0/s1
InChIKeyNCGXSMSUDOUQJI-UYWIDEMCSA-N
MW500.81 g/mol
LogP5.40
Rot. Bonds5

About 1-[(6aR,8R,9S,9aR)-9-methyl-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,9S,9aR)-9-methyl-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 131748883) has the molecular formula C22H40N2O5SSi2 and a molecular weight of 500.81 g/mol. Its IUPAC name is 1-[(6aR,8R,9S,9aR)-9-methyl-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,9S,9aR)-9-methyl-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 CID131748883
Molecular FormulaC22H40N2O5SSi2
Molecular Weight500.81 g/mol
Exact Mass500.22
IUPAC Name1-[(6aR,8R,9S,9aR)-9-methyl-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@@H](C)[C@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C22H40N2O5SSi2/c1-13(2)31(14(3)4)26-12-18-20(28-32(29-31,15(5)6)16(7)8)17(9)21(27-18)24-11-10-19(30)23-22(24)25/h10-11,13-18,20-21H,12H2,1-9H3,(H,23,25,30)/t17-,18+,20+,21+/m0/s1
InChIKeyNCGXSMSUDOUQJI-UYWIDEMCSA-N
XLogP5.40
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 55.40
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,9S,9aR)-9-methyl-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,9S,9aR)-9-methyl-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 131748883) is 1-[(6aR,8R,9S,9aR)-9-methyl-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,9S,9aR)-9-methyl-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,9S,9aR)-9-methyl-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@@H](C)[C@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 1-[(6aR,8R,9S,9aR)-9-methyl-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 NCGXSMSUDOUQJI-UYWIDEMCSA-N. The full InChI is InChI=1S/C22H40N2O5SSi2/c1-13(2)31(14(3)4)26-12-18-20(28-32(29-31,15(5)6)16(7)8)17(9)21(27-18)24-11-10-19(30)23-22(24)25/h10-11,13-18,20-21H,12H2,1-9H3,(H,23,25,30)/t17-,18+,20+,21+/m0/s1.
What are the key properties of 1-[(6aR,8R,9S,9aR)-9-methyl-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,9S,9aR)-9-methyl-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 500.81 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,8R,9S,9aR)-9-methyl-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 131748883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).