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

C22H27NO3 — CID 134924953

IUPAC(3aS,4S,6R,6aR)-4,5-dibenzyl-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](Cc2ccccc2)[N+]1([O-])Cc1ccccc1
InChIInChI=1S/C22H27NO3/c1-16-20-21(26-22(2,3)25-20)19(14-17-10-6-4-7-11-17)23(16,24)15-18-12-8-5-9-13-18/h4-13,16,19-21H,14-15H2,1-3H3/t16-,19+,20-,21+,23?/m1/s1
InChIKeyLLRGGJHETUOTMS-PFPCLTIJSA-N
MW353.46 g/mol
LogP4.03
Rot. Bonds4

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

(3aS,4S,6R,6aR)-4,5-dibenzyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium (PubChem CID 134924953) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3aS,4S,6R,6aR)-4,5-dibenzyl-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,6R,6aR)-4,5-dibenzyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
PubChem CID134924953
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(3aS,4S,6R,6aR)-4,5-dibenzyl-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](Cc2ccccc2)[N+]1([O-])Cc1ccccc1
InChIInChI=1S/C22H27NO3/c1-16-20-21(26-22(2,3)25-20)19(14-17-10-6-4-7-11-17)23(16,24)15-18-12-8-5-9-13-18/h4-13,16,19-21H,14-15H2,1-3H3/t16-,19+,20-,21+,23?/m1/s1
InChIKeyLLRGGJHETUOTMS-PFPCLTIJSA-N
XLogP4.03
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4S,6R,6aR)-4,5-dibenzyl-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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Related Compounds

N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
N-benzyl-N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 2753971
(3aS,6aR)-2-(2,2-diphenylethyl)-5-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10335509
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497
(3aS,4R,5R,6R,6aR)-5-benzyl-2,2,6-trimethyl-5-oxido-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10566371
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10588580
(3aR,4S,6R,6aS)-5-benzyl-2,2,4,6-tetramethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10612582
(3aS,4R,6R,6aR)-5-benzyl-2,2,4,6-tetramethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10660164
(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 10861032
(3aS,4S,6R,6aR)-5-benzyl-4-ethenyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10989425
N-benzyl-N-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 11034346

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,6aR)-4,5-dibenzyl-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,6R,6aR)-4,5-dibenzyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium (CID 134924953) is (3aS,4S,6R,6aR)-4,5-dibenzyl-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,6R,6aR)-4,5-dibenzyl-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,6R,6aR)-4,5-dibenzyl-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](Cc2ccccc2)[N+]1([O-])Cc1ccccc1.
What is the InChIKey of (3aS,4S,6R,6aR)-4,5-dibenzyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The InChIKey is LLRGGJHETUOTMS-PFPCLTIJSA-N. The full InChI is InChI=1S/C22H27NO3/c1-16-20-21(26-22(2,3)25-20)19(14-17-10-6-4-7-11-17)23(16,24)15-18-12-8-5-9-13-18/h4-13,16,19-21H,14-15H2,1-3H3/t16-,19+,20-,21+,23?/m1/s1.
What are the key properties of (3aS,4S,6R,6aR)-4,5-dibenzyl-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
(3aS,4S,6R,6aR)-4,5-dibenzyl-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 353.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,6aR)-4,5-dibenzyl-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 134924953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).