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

C19H32N2O6SSi — CID 102233629

IUPAC1-[(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
SMILESCSCO[C@@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C19H32N2O6SSi/c1-18(2,3)29(19(4,5)6)25-10-12-14(27-29)15(24-11-28-7)16(26-12)21-9-8-13(22)20-17(21)23/h8-9,12,14-16H,10-11H2,1-7H3,(H,20,22,23)/t12-,14-,15-,16-/m1/s1
InChIKeyWPJRLRBLBSYVPO-DTZQCDIJSA-N
MW444.63 g/mol
LogP2.60
Rot. Bonds4

About 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

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 (PubChem CID 102233629) has the molecular formula C19H32N2O6SSi and a molecular weight of 444.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID102233629
Molecular FormulaC19H32N2O6SSi
Molecular Weight444.63 g/mol
Exact Mass444.18
IUPAC Name1-[(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
SMILESCSCO[C@@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C19H32N2O6SSi/c1-18(2,3)29(19(4,5)6)25-10-12-14(27-29)15(24-11-28-7)16(26-12)21-9-8-13(22)20-17(21)23/h8-9,12,14-16H,10-11H2,1-7H3,(H,20,22,23)/t12-,14-,15-,16-/m1/s1
InChIKeyWPJRLRBLBSYVPO-DTZQCDIJSA-N
XLogP2.60
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-5-bromopyrimidine-2,4-dione
CID 154501717
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 13009885
1-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-(2-trimethylsilylethoxymethoxy)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 11814149
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
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-[(1R,3R,4R,5R)-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 11806364
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22899191
CID 10480929
CID 10480929
1-[(4aR,6R,7R,7aS)-2,2-ditert-butyl-6-ethynyl-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]pyrimidine-2,4-dione
CID 11246818
1-[(2S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 57102324

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSCO[C@@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is WPJRLRBLBSYVPO-DTZQCDIJSA-N. The full InChI is InChI=1S/C19H32N2O6SSi/c1-18(2,3)29(19(4,5)6)25-10-12-14(27-29)15(24-11-28-7)16(26-12)21-9-8-13(22)20-17(21)23/h8-9,12,14-16H,10-11H2,1-7H3,(H,20,22,23)/t12-,14-,15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 444.63 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102233629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).