Se-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate

C29H43N3O9SeSi2 — CID 177414480

IUPACSe-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate
SMILESCc1ccc(C(=O)[Se][C@H]2[C@@H]3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3O[C@H]2n2ccc(=O)n([N+](=O)[O-])c2=O)cc1
InChIInChI=1S/C29H43N3O9SeSi2/c1-17(2)43(18(3)4)38-16-23-25(40-44(41-43,19(5)6)20(7)8)26(42-28(34)22-12-10-21(9)11-13-22)27(39-23)30-15-14-24(33)31(29(30)35)32(36)37/h10-15,17-20,23,25-27H,16H2,1-9H3/t23-,25-,26+,27-/m1/s1
InChIKeyYYQVERXZOUIIRF-ZRIRBKMQSA-N
MW712.81 g/mol
LogP4.55
Rot. Bonds9

About Se-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate

Se-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate (PubChem CID 177414480) has the molecular formula C29H43N3O9SeSi2 and a molecular weight of 712.81 g/mol. Its IUPAC name is Se-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate.

Molecular Properties

Compound NameSe-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate
PubChem CID177414480
Molecular FormulaC29H43N3O9SeSi2
Molecular Weight712.81 g/mol
Exact Mass713.17
IUPAC NameSe-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate
SMILESCc1ccc(C(=O)[Se][C@H]2[C@@H]3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3O[C@H]2n2ccc(=O)n([N+](=O)[O-])c2=O)cc1
InChIInChI=1S/C29H43N3O9SeSi2/c1-17(2)43(18(3)4)38-16-23-25(40-44(41-43,19(5)6)20(7)8)26(42-28(34)22-12-10-21(9)11-13-22)27(39-23)30-15-14-24(33)31(29(30)35)32(36)37/h10-15,17-20,23,25-27H,16H2,1-9H3/t23-,25-,26+,27-/m1/s1
InChIKeyYYQVERXZOUIIRF-ZRIRBKMQSA-N
XLogP4.55
TPSA141.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze Se-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Se-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate?
The IUPAC name of Se-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate (CID 177414480) is Se-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate.
What is the SMILES notation for Se-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate?
The canonical SMILES for Se-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate is Cc1ccc(C(=O)[Se][C@H]2[C@@H]3O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]3O[C@H]2n2ccc(=O)n([N+](=O)[O-])c2=O)cc1.
What is the InChIKey of Se-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate?
The InChIKey is YYQVERXZOUIIRF-ZRIRBKMQSA-N. The full InChI is InChI=1S/C29H43N3O9SeSi2/c1-17(2)43(18(3)4)38-16-23-25(40-44(41-43,19(5)6)20(7)8)26(42-28(34)22-12-10-21(9)11-13-22)27(39-23)30-15-14-24(33)31(29(30)35)32(36)37/h10-15,17-20,23,25-27H,16H2,1-9H3/t23-,25-,26+,27-/m1/s1.
What are the key properties of Se-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate?
Se-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate has a molecular weight of 712.81 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Se-[(6aR,8R,9S,9aR)-8-(3-nitro-2,4-dioxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 4-methylbenzenecarboselenoate is sourced from PubChem (CID 177414480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).