[(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate

C29H44N2O8SSi2 — CID 11204451

IUPAC[(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate
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]2n2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C29H44N2O8SSi2/c1-17(2)41(18(3)4)36-16-23-25(38-42(39-41,19(5)6)20(7)8)26(27(40-23)31-15-14-24(32)30-29(31)34)37-28(33)21-10-12-22(35-9)13-11-21/h10-15,17-20,23,25-27H,16H2,1-9H3,(H,30,32,34)/t23-,25-,26-,27-/m1/s1
InChIKeyUVRPDRJJQWDQML-MIRJVGOZSA-N
MW636.92 g/mol
LogP5.34
Rot. Bonds8

About [(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate

[(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate (PubChem CID 11204451) has the molecular formula C29H44N2O8SSi2 and a molecular weight of 636.92 g/mol. Its IUPAC name is [(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate.

Molecular Properties

Compound Name[(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate
PubChem CID11204451
Molecular FormulaC29H44N2O8SSi2
Molecular Weight636.92 g/mol
Exact Mass636.24
IUPAC Name[(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate
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]2n2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C29H44N2O8SSi2/c1-17(2)41(18(3)4)36-16-23-25(38-42(39-41,19(5)6)20(7)8)26(27(40-23)31-15-14-24(32)30-29(31)34)37-28(33)21-10-12-22(35-9)13-11-21/h10-15,17-20,23,25-27H,16H2,1-9H3,(H,30,32,34)/t23-,25-,26-,27-/m1/s1
InChIKeyUVRPDRJJQWDQML-MIRJVGOZSA-N
XLogP5.34
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.92
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate?
The IUPAC name of [(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate (CID 11204451) is [(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate.
What is the SMILES notation for [(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate?
The canonical SMILES for [(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate 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]2n2ccc(=O)[nH]c2=O)cc1.
What is the InChIKey of [(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate?
The InChIKey is UVRPDRJJQWDQML-MIRJVGOZSA-N. The full InChI is InChI=1S/C29H44N2O8SSi2/c1-17(2)41(18(3)4)36-16-23-25(38-42(39-41,19(5)6)20(7)8)26(27(40-23)31-15-14-24(32)30-29(31)34)37-28(33)21-10-12-22(35-9)13-11-21/h10-15,17-20,23,25-27H,16H2,1-9H3,(H,30,32,34)/t23-,25-,26-,27-/m1/s1.
What are the key properties of [(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate?
[(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate has a molecular weight of 636.92 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,8R,9R,9aS)-8-(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] 4-methoxybenzoate is sourced from PubChem (CID 11204451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).