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

C20H31NO3 — CID 10640412

IUPAC(3aS,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-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](CC(C)(C)C)[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C20H31NO3/c1-14-17-18(24-20(5,6)23-17)16(12-19(2,3)4)21(14,22)13-15-10-8-7-9-11-15/h7-11,14,16-18H,12-13H2,1-6H3/t14-,16-,17-,18+,21-/m1/s1
InChIKeyHKEIWQGJSVYAFS-JYTGUGRZSA-N
MW333.47 g/mol
LogP4.23
Rot. Bonds3

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

(3aS,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium (PubChem CID 10640412) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (3aS,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-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,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
PubChem CID10640412
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(3aS,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-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](CC(C)(C)C)[N@@+]1([O-])Cc1ccccc1
InChIInChI=1S/C20H31NO3/c1-14-17-18(24-20(5,6)23-17)16(12-19(2,3)4)21(14,22)13-15-10-8-7-9-11-15/h7-11,14,16-18H,12-13H2,1-6H3/t14-,16-,17-,18+,21-/m1/s1
InChIKeyHKEIWQGJSVYAFS-JYTGUGRZSA-N
XLogP4.23
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-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

[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
CID 10858312
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
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol
CID 70320446
N-benzyl-N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 2753971
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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-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,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium (CID 10640412) is (3aS,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-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,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-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,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-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](CC(C)(C)C)[N@@+]1([O-])Cc1ccccc1.
What is the InChIKey of (3aS,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
The InChIKey is HKEIWQGJSVYAFS-JYTGUGRZSA-N. The full InChI is InChI=1S/C20H31NO3/c1-14-17-18(24-20(5,6)23-17)16(12-19(2,3)4)21(14,22)13-15-10-8-7-9-11-15/h7-11,14,16-18H,12-13H2,1-6H3/t14-,16-,17-,18+,21-/m1/s1.
What are the key properties of (3aS,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-2,2,6-trimethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium?
(3aS,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-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 333.47 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6R,6aR)-5-benzyl-4-(2,2-dimethylpropyl)-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 10640412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).