[(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate

C22H40N2O9SSi2 — CID 123166478

IUPAC[(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](c3c[nH]c(=O)[nH]c3=O)C(OS(C)(=O)=O)[C@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C22H40N2O9SSi2/c1-12(2)35(13(3)4)29-11-17-19(32-36(33-35,14(5)6)15(7)8)20(31-34(9,27)28)18(30-17)16-10-23-22(26)24-21(16)25/h10,12-15,17-20H,11H2,1-9H3,(H2,23,24,25,26)/t17-,18+,19+,20?/m1/s1
InChIKeyXDWVDOXJOOHWDW-QYRWZOIFSA-N
MW564.81 g/mol
LogP2.80
Rot. Bonds7

About [(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate

[(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate (PubChem CID 123166478) has the molecular formula C22H40N2O9SSi2 and a molecular weight of 564.81 g/mol. Its IUPAC name is [(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate.

Molecular Properties

Compound Name[(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate
PubChem CID123166478
Molecular FormulaC22H40N2O9SSi2
Molecular Weight564.81 g/mol
Exact Mass564.20
IUPAC Name[(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](c3c[nH]c(=O)[nH]c3=O)C(OS(C)(=O)=O)[C@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C22H40N2O9SSi2/c1-12(2)35(13(3)4)29-11-17-19(32-36(33-35,14(5)6)15(7)8)20(31-34(9,27)28)18(30-17)16-10-23-22(26)24-21(16)25/h10,12-15,17-20H,11H2,1-9H3,(H2,23,24,25,26)/t17-,18+,19+,20?/m1/s1
InChIKeyXDWVDOXJOOHWDW-QYRWZOIFSA-N
XLogP2.80
TPSA146.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.81
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate?
The IUPAC name of [(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate (CID 123166478) is [(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate.
What is the SMILES notation for [(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate?
The canonical SMILES for [(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](c3c[nH]c(=O)[nH]c3=O)C(OS(C)(=O)=O)[C@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of [(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate?
The InChIKey is XDWVDOXJOOHWDW-QYRWZOIFSA-N. The full InChI is InChI=1S/C22H40N2O9SSi2/c1-12(2)35(13(3)4)29-11-17-19(32-36(33-35,14(5)6)15(7)8)20(31-34(9,27)28)18(30-17)16-10-23-22(26)24-21(16)25/h10,12-15,17-20H,11H2,1-9H3,(H2,23,24,25,26)/t17-,18+,19+,20?/m1/s1.
What are the key properties of [(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate?
[(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate has a molecular weight of 564.81 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,8S,9aS)-8-(2,4-dioxo-1H-pyrimidin-5-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] methanesulfonate is sourced from PubChem (CID 123166478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).