(3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide

C14H26N4O8S2 — CID 1161106

IUPAC(3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide
SMILESCCN1[C@@H]2OC(C3O[C@@H]4[C@H](O3)N(CC)S(=O)(=O)N4CC)O[C@@H]2N(CC)S1(=O)=O
InChIInChI=1S/C14H26N4O8S2/c1-5-15-9-10(16(6-2)27(15,19)20)24-13(23-9)14-25-11-12(26-14)18(8-4)28(21,22)17(11)7-3/h9-14H,5-8H2,1-4H3/t9-,10+,11-,12+,13?,14?
InChIKeyZIIFEXAPXYTKIK-QHMRNEKISA-N
MW442.52 g/mol
LogP-1.16
Rot. Bonds5

About (3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide

(3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide (PubChem CID 1161106) has the molecular formula C14H26N4O8S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide.

Molecular Properties

Compound Name(3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide
PubChem CID1161106
Molecular FormulaC14H26N4O8S2
Molecular Weight442.52 g/mol
Exact Mass442.12
IUPAC Name(3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide
SMILESCCN1[C@@H]2OC(C3O[C@@H]4[C@H](O3)N(CC)S(=O)(=O)N4CC)O[C@@H]2N(CC)S1(=O)=O
InChIInChI=1S/C14H26N4O8S2/c1-5-15-9-10(16(6-2)27(15,19)20)24-13(23-9)14-25-11-12(26-14)18(8-4)28(21,22)17(11)7-3/h9-14H,5-8H2,1-4H3/t9-,10+,11-,12+,13?,14?
InChIKeyZIIFEXAPXYTKIK-QHMRNEKISA-N
XLogP-1.16
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 5-1.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
The IUPAC name of (3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide (CID 1161106) is (3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide.
What is the SMILES notation for (3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
The canonical SMILES for (3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide is CCN1[C@@H]2OC(C3O[C@@H]4[C@H](O3)N(CC)S(=O)(=O)N4CC)O[C@@H]2N(CC)S1(=O)=O.
What is the InChIKey of (3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
The InChIKey is ZIIFEXAPXYTKIK-QHMRNEKISA-N. The full InChI is InChI=1S/C14H26N4O8S2/c1-5-15-9-10(16(6-2)27(15,19)20)24-13(23-9)14-25-11-12(26-14)18(8-4)28(21,22)17(11)7-3/h9-14H,5-8H2,1-4H3/t9-,10+,11-,12+,13?,14?.
What are the key properties of (3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
(3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide has a molecular weight of 442.52 g/mol, XLogP of -1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(3aR,6aS)-1,3-diethyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-diethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide is sourced from PubChem (CID 1161106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).