3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile

C26H45N3O9Si2 — CID 90261699

IUPAC3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](OCOCOCCC#N)[C@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C26H45N3O9Si2/c1-17(2)39(18(3)4)35-14-21-23(37-40(38-39,19(5)6)20(7)8)24(34-16-33-15-32-13-9-11-27)25(36-21)29-12-10-22(30)28-26(29)31/h10,12,17-21,23-25H,9,13-16H2,1-8H3,(H,28,30,31)/t21-,23+,24+,25-/m1/s1
InChIKeyCYIARIWMPXWIKW-DDKRZIBASA-N
MW599.83 g/mol
LogP3.64
Rot. Bonds12

About 3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile

3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile (PubChem CID 90261699) has the molecular formula C26H45N3O9Si2 and a molecular weight of 599.83 g/mol. Its IUPAC name is 3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile.

Molecular Properties

Compound Name3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile
PubChem CID90261699
Molecular FormulaC26H45N3O9Si2
Molecular Weight599.83 g/mol
Exact Mass599.27
IUPAC Name3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](OCOCOCCC#N)[C@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C26H45N3O9Si2/c1-17(2)39(18(3)4)35-14-21-23(37-40(38-39,19(5)6)20(7)8)24(34-16-33-15-32-13-9-11-27)25(36-21)29-12-10-22(30)28-26(29)31/h10,12,17-21,23-25H,9,13-16H2,1-8H3,(H,28,30,31)/t21-,23+,24+,25-/m1/s1
InChIKeyCYIARIWMPXWIKW-DDKRZIBASA-N
XLogP3.64
TPSA143.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.83
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile with MolForge

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Related Compounds

CID 10480929
CID 10480929
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
CID 11114337
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
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
N-[9-[(6aR,8R,9S)-9-(2-cyanoethoxymethoxymethoxy)-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]-6-oxo-1H-purin-2-yl]-2-phenoxyacetamide
CID 136608548
O-[(6aR,8R,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1,1-dioxo-1,4-thiazinane-4-carbothioate
CID 59253589
2-[[(6aR,8R,9R,9aR)-8-[4-(2,6-dichlorophenoxy)-2-oxopyrimidin-1-yl]-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]acetonitrile
CID 22875593
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
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;1-[(6aR,8R,9R)-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]pyrimidine-2,4-dione;1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,5R)-4-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 161377371
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-(methylsulfanylmethoxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione
CID 102233629
1-[(6aR,8R,9R,9aS)-9-deuterio-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 25240349
N-[9-[(6aR,8R,9R,9aR)-9-[1-(2-cyanoethoxy)ethoxy]-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]-6-oxo-1H-purin-2-yl]-2,2,2-trichloroacetamide
CID 136898657

Frequently Asked Questions

What is the IUPAC name of 3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile?
The IUPAC name of 3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile (CID 90261699) is 3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile.
What is the SMILES notation for 3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile?
The canonical SMILES for 3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](OCOCOCCC#N)[C@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of 3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile?
The InChIKey is CYIARIWMPXWIKW-DDKRZIBASA-N. The full InChI is InChI=1S/C26H45N3O9Si2/c1-17(2)39(18(3)4)35-14-21-23(37-40(38-39,19(5)6)20(7)8)24(34-16-33-15-32-13-9-11-27)25(36-21)29-12-10-22(30)28-26(29)31/h10,12,17-21,23-25H,9,13-16H2,1-8H3,(H,28,30,31)/t21-,23+,24+,25-/m1/s1.
What are the key properties of 3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile?
3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile has a molecular weight of 599.83 g/mol, XLogP of 3.64, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6aR,8R,9S,9aS)-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxymethoxymethoxy]propanenitrile is sourced from PubChem (CID 90261699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).