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

C21H38N2O6Si2 — CID 25240349

IUPAC1-[(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
SMILES[2H][C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C21H38N2O6Si2/c1-13(2)30(14(3)4)26-12-18-17(28-31(29-30,15(5)6)16(7)8)11-20(27-18)23-10-9-19(24)22-21(23)25/h9-10,13-18,20H,11-12H2,1-8H3,(H,22,24,25)/t17-,18+,20+/m0/s1/i11D/t11-,17+,18-,20-/m1
InChIKeyPEDMJTBGYAMVDO-IWKMDEJGSA-N
MW471.72 g/mol
LogP3.78
Rot. Bonds5

About 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

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 (PubChem CID 25240349) has the molecular formula C21H38N2O6Si2 and a molecular weight of 471.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID25240349
Molecular FormulaC21H38N2O6Si2
Molecular Weight471.72 g/mol
Exact Mass471.23
IUPAC Name1-[(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
SMILES[2H][C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C21H38N2O6Si2/c1-13(2)30(14(3)4)26-12-18-17(28-31(29-30,15(5)6)16(7)8)11-20(27-18)23-10-9-19(24)22-21(23)25/h9-10,13-18,20H,11-12H2,1-8H3,(H,22,24,25)/t17-,18+,20+/m0/s1/i11D/t11-,17+,18-,20-/m1
InChIKeyPEDMJTBGYAMVDO-IWKMDEJGSA-N
XLogP3.78
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.72
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-[(6aR,8R,9R,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-prop-1-ynyl-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione
CID 123334122
(6aR,8R,9aS)-9-chloro-8-(2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9-carbaldehyde;1-[(6aR,8R,9S,9aS)-3'-chloro-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxirane]-8-yl]pyrimidine-2,4-dione
CID 161411792
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]-6-(hydroxymethyl)pyrimidine-2,4-dione
CID 15334168
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,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6a,7,8,9a-tetrahydro-6H-cyclopenta[f][1,3,5,2,4]trioxadisilocin-8-yl]pyrimidine-2,4-dione
CID 140699162
3-[(6aR,8R,9S,9aR)-8-(2,4-dioxopyrimidin-1-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]propyl methanesulfonate
CID 11273592
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H][C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is PEDMJTBGYAMVDO-IWKMDEJGSA-N. The full InChI is InChI=1S/C21H38N2O6Si2/c1-13(2)30(14(3)4)26-12-18-17(28-31(29-30,15(5)6)16(7)8)11-20(27-18)23-10-9-19(24)22-21(23)25/h9-10,13-18,20H,11-12H2,1-8H3,(H,22,24,25)/t17-,18+,20+/m0/s1/i11D/t11-,17+,18-,20-/m1.
What are the key properties of 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?
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 has a molecular weight of 471.72 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25240349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).