(3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole

C15H21NO2 — CID 53306953

IUPAC(3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
SMILESCc1ccc([C@@H]2N[C@@H](C)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C15H21NO2/c1-9-5-7-11(8-6-9)12-14-13(10(2)16-12)17-15(3,4)18-14/h5-8,10,12-14,16H,1-4H3/t10-,12-,13+,14-/m0/s1
InChIKeyLCKMFDOLEXEOOD-DEQVHRJGSA-N
MW247.34 g/mol
LogP2.55
Rot. Bonds1

About (3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole

(3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole (PubChem CID 53306953) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
PubChem CID53306953
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
SMILESCc1ccc([C@@H]2N[C@@H](C)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C15H21NO2/c1-9-5-7-11(8-6-9)12-14-13(10(2)16-12)17-15(3,4)18-14/h5-8,10,12-14,16H,1-4H3/t10-,12-,13+,14-/m0/s1
InChIKeyLCKMFDOLEXEOOD-DEQVHRJGSA-N
XLogP2.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole with MolForge

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Related Compounds

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CID 135018026
(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-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 75471494
(3aS,6S,6aS)-6a-(2-fluorophenyl)-6-methyl-1,2,3,3a,4,6-hexahydrofuro[3,4-b]pyrrole
CID 118281804
(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
(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
(3aS,4R,6aR)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 23635083
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine
CID 56651053
(3aR,4S,6aS)-2,2-dimethyl-4-phenyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 101435587
(3aS,6aS)-2,2-dimethyl-4,4,6,6-tetraphenyl-5,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 102457927
(4R)-2-(dimethoxymethyl)-4-phenyl-1,3-oxazolidine
CID 134831604

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The IUPAC name of (3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole (CID 53306953) is (3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole.
What is the SMILES notation for (3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The canonical SMILES for (3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole is Cc1ccc([C@@H]2N[C@@H](C)[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of (3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
The InChIKey is LCKMFDOLEXEOOD-DEQVHRJGSA-N. The full InChI is InChI=1S/C15H21NO2/c1-9-5-7-11(8-6-9)12-14-13(10(2)16-12)17-15(3,4)18-14/h5-8,10,12-14,16H,1-4H3/t10-,12-,13+,14-/m0/s1.
What are the key properties of (3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole?
(3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole has a molecular weight of 247.34 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,6aR)-2,2,6-trimethyl-4-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole is sourced from PubChem (CID 53306953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).