[(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate

C30H46N2O8SSi2 — CID 101071434

IUPAC[(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2[C@@H]3O[Si](C(C)C)(C(C)C)[Si](C(C)C)(C(C)C)OC[C@H]3S[C@H]2n2ccc(=O)[nH]c2=O)c(OC)c1
InChIInChI=1S/C30H46N2O8SSi2/c1-17(2)42(18(3)4)38-16-24-26(40-43(42,19(5)6)20(7)8)27(28(41-24)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
InChIKeyXZHAKUXDQWAQAQ-YULOIDQLSA-N
MW650.94 g/mol
LogP5.42
Rot. Bonds9

About [(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate

[(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate (PubChem CID 101071434) has the molecular formula C30H46N2O8SSi2 and a molecular weight of 650.94 g/mol. Its IUPAC name is [(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate
PubChem CID101071434
Molecular FormulaC30H46N2O8SSi2
Molecular Weight650.94 g/mol
Exact Mass650.25
IUPAC Name[(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H]2[C@@H]3O[Si](C(C)C)(C(C)C)[Si](C(C)C)(C(C)C)OC[C@H]3S[C@H]2n2ccc(=O)[nH]c2=O)c(OC)c1
InChIInChI=1S/C30H46N2O8SSi2/c1-17(2)42(18(3)4)38-16-24-26(40-43(42,19(5)6)20(7)8)27(28(41-24)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
InChIKeyXZHAKUXDQWAQAQ-YULOIDQLSA-N
XLogP5.42
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.94
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate?
The IUPAC name of [(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate (CID 101071434) is [(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate?
The canonical SMILES for [(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@@H]2[C@@H]3O[Si](C(C)C)(C(C)C)[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 [(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate?
The InChIKey is XZHAKUXDQWAQAQ-YULOIDQLSA-N. The full InChI is InChI=1S/C30H46N2O8SSi2/c1-17(2)42(18(3)4)38-16-24-26(40-43(42,19(5)6)20(7)8)27(28(41-24)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 [(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate?
[(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate has a molecular weight of 650.94 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,7R,8R,8aS)-7-(2,4-dioxopyrimidin-1-yl)-2,2,3,3-tetra(propan-2-yl)-5a,7,8,8a-tetrahydro-5H-thieno[3,2-e][1,4,2,3]dioxadisilepin-8-yl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 101071434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).