[(6aR,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-(hydroxymethyl)-2-methoxybenzoate

C30H46N2O9SSi2 — CID 59628326

IUPAC[(6aR,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-(hydroxymethyl)-2-methoxybenzoate
SMILESCOc1cc(CO)ccc1C(=O)O[C@H]1C(n2ccc(=O)[nH]c2=O)S[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]21
InChIInChI=1S/C30H46N2O9SSi2/c1-17(2)43(18(3)4)38-16-24-26(40-44(41-43,19(5)6)20(7)8)27(28(42-24)32-13-12-25(34)31-30(32)36)39-29(35)22-11-10-21(15-33)14-23(22)37-9/h10-14,17-20,24,26-28,33H,15-16H2,1-9H3,(H,31,34,36)/t24-,26-,27-,28?/m1/s1
InChIKeyAYYJMKDSWTURJV-ZZEQGYOMSA-N
MW666.94 g/mol
LogP4.83
Rot. Bonds9

About [(6aR,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-(hydroxymethyl)-2-methoxybenzoate

[(6aR,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-(hydroxymethyl)-2-methoxybenzoate (PubChem CID 59628326) has the molecular formula C30H46N2O9SSi2 and a molecular weight of 666.94 g/mol. Its IUPAC name is [(6aR,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-(hydroxymethyl)-2-methoxybenzoate.

Molecular Properties

Compound Name[(6aR,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-(hydroxymethyl)-2-methoxybenzoate
PubChem CID59628326
Molecular FormulaC30H46N2O9SSi2
Molecular Weight666.94 g/mol
Exact Mass666.25
IUPAC Name[(6aR,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-(hydroxymethyl)-2-methoxybenzoate
SMILESCOc1cc(CO)ccc1C(=O)O[C@H]1C(n2ccc(=O)[nH]c2=O)S[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]21
InChIInChI=1S/C30H46N2O9SSi2/c1-17(2)43(18(3)4)38-16-24-26(40-44(41-43,19(5)6)20(7)8)27(28(42-24)32-13-12-25(34)31-30(32)36)39-29(35)22-11-10-21(15-33)14-23(22)37-9/h10-14,17-20,24,26-28,33H,15-16H2,1-9H3,(H,31,34,36)/t24-,26-,27-,28?/m1/s1
InChIKeyAYYJMKDSWTURJV-ZZEQGYOMSA-N
XLogP4.83
TPSA138.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.94
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(6aR,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-(hydroxymethyl)-2-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,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-(hydroxymethyl)-2-methoxybenzoate?
The IUPAC name of [(6aR,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-(hydroxymethyl)-2-methoxybenzoate (CID 59628326) is [(6aR,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-(hydroxymethyl)-2-methoxybenzoate.
What is the SMILES notation for [(6aR,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-(hydroxymethyl)-2-methoxybenzoate?
The canonical SMILES for [(6aR,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-(hydroxymethyl)-2-methoxybenzoate is COc1cc(CO)ccc1C(=O)O[C@H]1C(n2ccc(=O)[nH]c2=O)S[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]21.
What is the InChIKey of [(6aR,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-(hydroxymethyl)-2-methoxybenzoate?
The InChIKey is AYYJMKDSWTURJV-ZZEQGYOMSA-N. The full InChI is InChI=1S/C30H46N2O9SSi2/c1-17(2)43(18(3)4)38-16-24-26(40-44(41-43,19(5)6)20(7)8)27(28(42-24)32-13-12-25(34)31-30(32)36)39-29(35)22-11-10-21(15-33)14-23(22)37-9/h10-14,17-20,24,26-28,33H,15-16H2,1-9H3,(H,31,34,36)/t24-,26-,27-,28?/m1/s1.
What are the key properties of [(6aR,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-(hydroxymethyl)-2-methoxybenzoate?
[(6aR,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-(hydroxymethyl)-2-methoxybenzoate has a molecular weight of 666.94 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,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-(hydroxymethyl)-2-methoxybenzoate is sourced from PubChem (CID 59628326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).