1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione

C23H42N2O5SSi2 — CID 11409709

IUPAC1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2S[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@@H]2C)c(=O)[nH]c1=O
InChIInChI=1S/C23H42N2O5SSi2/c1-13(2)32(14(3)4)28-12-19-20(29-33(30-32,15(5)6)16(7)8)18(10)22(31-19)25-11-17(9)21(26)24-23(25)27/h11,13-16,18-20,22H,12H2,1-10H3,(H,24,26,27)/t18-,19+,20-,22+/m0/s1
InChIKeyJURSBISNIQMBAX-CUXKYVRBSA-N
MW514.84 g/mol
LogP5.05
Rot. Bonds5

About 1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione

1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 11409709) has the molecular formula C23H42N2O5SSi2 and a molecular weight of 514.84 g/mol. Its IUPAC name is 1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione
PubChem CID11409709
Molecular FormulaC23H42N2O5SSi2
Molecular Weight514.84 g/mol
Exact Mass514.24
IUPAC Name1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2S[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@@H]2C)c(=O)[nH]c1=O
InChIInChI=1S/C23H42N2O5SSi2/c1-13(2)32(14(3)4)28-12-19-20(29-33(30-32,15(5)6)16(7)8)18(10)22(31-19)25-11-17(9)21(26)24-23(25)27/h11,13-16,18-20,22H,12H2,1-10H3,(H,24,26,27)/t18-,19+,20-,22+/m0/s1
InChIKeyJURSBISNIQMBAX-CUXKYVRBSA-N
XLogP5.05
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(6aS,8R,9S,9aR)-9-hydroxy-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]-5-methylpyrimidine-2,4-dione
CID 168748488
1-[(6aR)-2,2,4,4-tetra(propan-2-yl)-6,6a,7,8,9,9a-hexahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione
CID 58445191
1-[(6aS,8R,9R,9aS)-9-phenoxycarbothioyloxy-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]-5-methylpyrimidine-2,4-dione
CID 23257391
1-[(1R,12R,14R)-12-ethynyl-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-5-methylpyrimidine-2,4-dione
CID 174097838
1-[(6R,8R)-4-amino-9-hydroxy-2,2-dioxo-6-[(6R)-2,2,4,4-tetra(propan-2-yl)-1,3,5,2,4-trioxadisilepan-6-yl]-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 137324797
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
[(6aR,9R,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-(hydroxymethyl)-2-methoxybenzoate
CID 59628326
1-[(6aR,8R,9R,9aR)-9-bromo-9-deuterio-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione
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1-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl](1,3-15N2)pyrimidine-2,4-dione
CID 131709876
CID 10480929
CID 10480929
1-[(6aR,8R,9R)-9-(hydroxymethyl)-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]pyrimidine-2,4-dione
CID 67978363
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Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione (CID 11409709) is 1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2S[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@@H]2C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is JURSBISNIQMBAX-CUXKYVRBSA-N. The full InChI is InChI=1S/C23H42N2O5SSi2/c1-13(2)32(14(3)4)28-12-19-20(29-33(30-32,15(5)6)16(7)8)18(10)22(31-19)25-11-17(9)21(26)24-23(25)27/h11,13-16,18-20,22H,12H2,1-10H3,(H,24,26,27)/t18-,19+,20-,22+/m0/s1.
What are the key properties of 1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione?
1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 514.84 g/mol, XLogP of 5.05, 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,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11409709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).