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

C14H26N4O8S2 — CID 1039621

IUPAC(3aR,6aS)-5-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide
SMILESCCCN1[C@@H]2OC(C3O[C@@H]4[C@H](O3)N(C)S(=O)(=O)N4C)O[C@@H]2N(CCC)S1(=O)=O
InChIInChI=1S/C14H26N4O8S2/c1-5-7-17-11-12(18(8-6-2)28(17,21)22)26-14(25-11)13-23-9-10(24-13)16(4)27(19,20)15(9)3/h9-14H,5-8H2,1-4H3/t9-,10+,11-,12+,13?,14?
InChIKeyNAKOUWBPRJFASZ-QHMRNEKISA-N
MW442.52 g/mol
LogP-1.16
Rot. Bonds5

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

(3aR,6aS)-5-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide (PubChem CID 1039621) has the molecular formula C14H26N4O8S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3aR,6aS)-5-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide.

Molecular Properties

Compound Name(3aR,6aS)-5-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide
PubChem CID1039621
Molecular FormulaC14H26N4O8S2
Molecular Weight442.52 g/mol
Exact Mass442.12
IUPAC Name(3aR,6aS)-5-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide
SMILESCCCN1[C@@H]2OC(C3O[C@@H]4[C@H](O3)N(C)S(=O)(=O)N4C)O[C@@H]2N(CCC)S1(=O)=O
InChIInChI=1S/C14H26N4O8S2/c1-5-7-17-11-12(18(8-6-2)28(17,21)22)26-14(25-11)13-23-9-10(24-13)16(4)27(19,20)15(9)3/h9-14H,5-8H2,1-4H3/t9-,10+,11-,12+,13?,14?
InChIKeyNAKOUWBPRJFASZ-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-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-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-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
The IUPAC name of (3aR,6aS)-5-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide (CID 1039621) is (3aR,6aS)-5-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-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-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
The canonical SMILES for (3aR,6aS)-5-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide is CCCN1[C@@H]2OC(C3O[C@@H]4[C@H](O3)N(C)S(=O)(=O)N4C)O[C@@H]2N(CCC)S1(=O)=O.
What is the InChIKey of (3aR,6aS)-5-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
The InChIKey is NAKOUWBPRJFASZ-QHMRNEKISA-N. The full InChI is InChI=1S/C14H26N4O8S2/c1-5-7-17-11-12(18(8-6-2)28(17,21)22)26-14(25-11)13-23-9-10(24-13)16(4)27(19,20)15(9)3/h9-14H,5-8H2,1-4H3/t9-,10+,11-,12+,13?,14?.
What are the key properties of (3aR,6aS)-5-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
(3aR,6aS)-5-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-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-[(3aS,6aR)-2,2-dioxo-1,3-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide is sourced from PubChem (CID 1039621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).