[(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate

C31H48N2O9SSi2 — CID 11520374

IUPAC[(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2[C@@H]3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3S[C@H]2n2cc(C)c(=O)[nH]c2=O)c(OC)c1
InChIInChI=1S/C31H48N2O9SSi2/c1-17(2)44(18(3)4)39-16-25-26(41-45(42-44,19(5)6)20(7)8)27(29(43-25)33-15-21(9)28(34)32-31(33)36)40-30(35)23-13-12-22(37-10)14-24(23)38-11/h12-15,17-20,25-27,29H,16H2,1-11H3,(H,32,34,36)/t25-,26-,27-,29-/m1/s1
InChIKeyMVWYTHWCJALXNA-LTGLEFCMSA-N
MW680.97 g/mol
LogP5.66
Rot. Bonds9

About [(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate

[(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate (PubChem CID 11520374) has the molecular formula C31H48N2O9SSi2 and a molecular weight of 680.97 g/mol. Its IUPAC name is [(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate
PubChem CID11520374
Molecular FormulaC31H48N2O9SSi2
Molecular Weight680.97 g/mol
Exact Mass680.26
IUPAC Name[(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2[C@@H]3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3S[C@H]2n2cc(C)c(=O)[nH]c2=O)c(OC)c1
InChIInChI=1S/C31H48N2O9SSi2/c1-17(2)44(18(3)4)39-16-25-26(41-45(42-44,19(5)6)20(7)8)27(29(43-25)33-15-21(9)28(34)32-31(33)36)40-30(35)23-13-12-22(37-10)14-24(23)38-11/h12-15,17-20,25-27,29H,16H2,1-11H3,(H,32,34,36)/t25-,26-,27-,29-/m1/s1
InChIKeyMVWYTHWCJALXNA-LTGLEFCMSA-N
XLogP5.66
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.97
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate?
The IUPAC name of [(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate (CID 11520374) is [(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate.
What is the SMILES notation for [(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate?
The canonical SMILES for [(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@@H]2[C@@H]3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3S[C@H]2n2cc(C)c(=O)[nH]c2=O)c(OC)c1.
What is the InChIKey of [(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate?
The InChIKey is MVWYTHWCJALXNA-LTGLEFCMSA-N. The full InChI is InChI=1S/C31H48N2O9SSi2/c1-17(2)44(18(3)4)39-16-25-26(41-45(42-44,19(5)6)20(7)8)27(29(43-25)33-15-21(9)28(34)32-31(33)36)40-30(35)23-13-12-22(37-10)14-24(23)38-11/h12-15,17-20,25-27,29H,16H2,1-11H3,(H,32,34,36)/t25-,26-,27-,29-/m1/s1.
What are the key properties of [(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate?
[(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate has a molecular weight of 680.97 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,8R,9R,9aS)-8-(5-methyl-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] 2,4-dimethoxybenzoate is sourced from PubChem (CID 11520374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).