(3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium

C19H29NO3 — CID 10853083

IUPAC(3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](C(C)(C)C)[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C19H29NO3/c1-13-15-16(23-19(5,6)22-15)17(18(2,3)4)20(13,21)12-14-10-8-7-9-11-14/h7-11,13,15-17H,12H2,1-6H3/t13-,15-,16-,17-,20-/m1/s1
InChIKeyOLLSCLOAIOIWNR-DIYQJYNUSA-N
MW319.44 g/mol
LogP3.84
Rot. Bonds2

About (3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium

(3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium (PubChem CID 10853083) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is (3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium.

Molecular Properties

Compound Name(3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
PubChem CID10853083
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name(3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](C(C)(C)C)[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C19H29NO3/c1-13-15-16(23-19(5,6)22-15)17(18(2,3)4)20(13,21)12-14-10-8-7-9-11-14/h7-11,13,15-17H,12H2,1-6H3/t13-,15-,16-,17-,20-/m1/s1
InChIKeyOLLSCLOAIOIWNR-DIYQJYNUSA-N
XLogP3.84
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The IUPAC name of (3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium (CID 10853083) is (3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium.
What is the SMILES notation for (3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The canonical SMILES for (3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium is C[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](C(C)(C)C)[N@@+]1([O-])Cc1ccccc1.
What is the InChIKey of (3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The InChIKey is OLLSCLOAIOIWNR-DIYQJYNUSA-N. The full InChI is InChI=1S/C19H29NO3/c1-13-15-16(23-19(5,6)22-15)17(18(2,3)4)20(13,21)12-14-10-8-7-9-11-14/h7-11,13,15-17H,12H2,1-6H3/t13-,15-,16-,17-,20-/m1/s1.
What are the key properties of (3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
(3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium has a molecular weight of 319.44 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6R,6aR)-5-benzyl-4-tert-butyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium is sourced from PubChem (CID 10853083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).