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

C18H34N4O8S2 — CID 1039620

IUPAC(3aS,6aR)-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-dipropyl-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(CCC)S(=O)(=O)N4CCC)O[C@@H]2N(CCC)S1(=O)=O
InChIInChI=1S/C18H34N4O8S2/c1-5-9-19-13-14(20(10-6-2)31(19,23)24)28-17(27-13)18-29-15-16(30-18)22(12-8-4)32(25,26)21(15)11-7-3/h13-18H,5-12H2,1-4H3/t13-,14+,15-,16+,17?,18?
InChIKeyWTXJUPLAFYQRIQ-OLQSNFDLSA-N
MW498.62 g/mol
LogP0.40
Rot. Bonds9

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

(3aS,6aR)-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-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide (PubChem CID 1039620) has the molecular formula C18H34N4O8S2 and a molecular weight of 498.62 g/mol. Its IUPAC name is (3aS,6aR)-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-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide.

Molecular Properties

Compound Name(3aS,6aR)-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-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide
PubChem CID1039620
Molecular FormulaC18H34N4O8S2
Molecular Weight498.62 g/mol
Exact Mass498.18
IUPAC Name(3aS,6aR)-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-dipropyl-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(CCC)S(=O)(=O)N4CCC)O[C@@H]2N(CCC)S1(=O)=O
InChIInChI=1S/C18H34N4O8S2/c1-5-9-19-13-14(20(10-6-2)31(19,23)24)28-17(27-13)18-29-15-16(30-18)22(12-8-4)32(25,26)21(15)11-7-3/h13-18H,5-12H2,1-4H3/t13-,14+,15-,16+,17?,18?
InChIKeyWTXJUPLAFYQRIQ-OLQSNFDLSA-N
XLogP0.40
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

1,3,1',3'-Tetraisopropyl-octahydro-[5,5']bi[4,6-dioxa-2-thia-1,3-diaza-pentalenyl] 2,2,2',2'-tetraoxide
CID 3147447
1,1',3,3'-tetramethyloctahydro-5H,5'H-5,5'-bi[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2,2',2'-tetraoxide
CID 535946
7-(6,8-Diethyl-7,7-dioxo-2,4-dioxa-7-thia-6,8-diazabicyclo[3.3.0]oct-3-yl)-2,4-diethyl-6,8-dioxa-3-thia-2,4-diazabicyclo[3.3.0]octane-3,3-dione
CID 3147446
1,3-dimethyl-1',3'-dipropyloctahydro-5H,5'H-5,5'-bi[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2,2',2'-tetraoxide
CID 4001422
1,1',3,3'-Tetra-sec-butyloctahydro-5H,5'H-5,5'-BI[1,3]dioxolo[4,5-C][1,2,5]thiadiazole 2,2,2',2'-tetraoxide
CID 4553434
1,1',3,3'-tetrapropyloctahydro-5H,5'H-5,5'-bi[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2,2',2'-tetraoxide
CID 3993651
1,1',3,3'-tetrabutyloctahydro-5H,5'H-5,5'-bi[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2,2',2'-tetraoxide
CID 4553433
3-Ethyl-5-(3-ethyl-1-methyl-2,2-dioxo-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl)-1-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide
CID 15534951
(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
(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
(3aR,6aS)-5-[(3aS,6aR)-2,2-dioxo-1,3-di(propan-2-yl)-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazol-5-yl]-1,3-di(propan-2-yl)-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide
CID 1161108
(3aR,6aS)-5-[(3aS,6aR)-1,3-dimethyl-2,2-dioxo-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 1256239

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-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-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
The IUPAC name of (3aS,6aR)-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-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide (CID 1039620) is (3aS,6aR)-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-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide.
What is the SMILES notation for (3aS,6aR)-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-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
The canonical SMILES for (3aS,6aR)-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-dipropyl-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(CCC)S(=O)(=O)N4CCC)O[C@@H]2N(CCC)S1(=O)=O.
What is the InChIKey of (3aS,6aR)-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-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
The InChIKey is WTXJUPLAFYQRIQ-OLQSNFDLSA-N. The full InChI is InChI=1S/C18H34N4O8S2/c1-5-9-19-13-14(20(10-6-2)31(19,23)24)28-17(27-13)18-29-15-16(30-18)22(12-8-4)32(25,26)21(15)11-7-3/h13-18H,5-12H2,1-4H3/t13-,14+,15-,16+,17?,18?.
What are the key properties of (3aS,6aR)-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-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide?
(3aS,6aR)-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-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide has a molecular weight of 498.62 g/mol, XLogP of 0.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-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-dipropyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c][1,2,5]thiadiazole 2,2-dioxide is sourced from PubChem (CID 1039620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).