[(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] 2,4-dimethoxybenzoate

C30H46N2O9SSi2 — CID 15451572

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] 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]2n2ccc(=O)[nH]c2=O)c(OC)c1
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)32-14-13-25(33)31-30(32)35)39-29(34)22-12-11-21(36-9)15-23(22)37-10/h11-15,17-20,24,26-28H,16H2,1-10H3,(H,31,33,35)/t24-,26-,27-,28-/m1/s1
InChIKeyJGTSJTILBFCGOJ-YULOIDQLSA-N
MW666.94 g/mol
LogP5.35
Rot. Bonds9

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] 2,4-dimethoxybenzoate

[(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] 2,4-dimethoxybenzoate (PubChem CID 15451572) has the molecular formula C30H46N2O9SSi2 and a molecular weight of 666.94 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] 2,4-dimethoxybenzoate.

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] 2,4-dimethoxybenzoate
PubChem CID15451572
Molecular FormulaC30H46N2O9SSi2
Molecular Weight666.94 g/mol
Exact Mass666.25
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] 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]2n2ccc(=O)[nH]c2=O)c(OC)c1
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)32-14-13-25(33)31-30(32)35)39-29(34)22-12-11-21(36-9)15-23(22)37-10/h11-15,17-20,24,26-28H,16H2,1-10H3,(H,31,33,35)/t24-,26-,27-,28-/m1/s1
InChIKeyJGTSJTILBFCGOJ-YULOIDQLSA-N
XLogP5.35
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.94
LogP ≤ 55.35
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-(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-(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-(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 15451572) 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] 2,4-dimethoxybenzoate.
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] 2,4-dimethoxybenzoate?
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] 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]2n2ccc(=O)[nH]c2=O)c(OC)c1.
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] 2,4-dimethoxybenzoate?
The InChIKey is JGTSJTILBFCGOJ-YULOIDQLSA-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)32-14-13-25(33)31-30(32)35)39-29(34)22-12-11-21(36-9)15-23(22)37-10/h11-15,17-20,24,26-28H,16H2,1-10H3,(H,31,33,35)/t24-,26-,27-,28-/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] 2,4-dimethoxybenzoate?
[(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] 2,4-dimethoxybenzoate has a molecular weight of 666.94 g/mol, XLogP of 5.35, 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-(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 15451572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).