2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione

C20H22N2O4 — CID 11268235

IUPAC2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CN1C(=O)c3ccccc3C1=O)N1CC=CC[C@@H]21
InChIInChI=1S/C20H22N2O4/c1-20(2)25-16-14-9-5-6-10-21(14)15(17(16)26-20)11-22-18(23)12-7-3-4-8-13(12)19(22)24/h3-8,14-17H,9-11H2,1-2H3/t14-,15-,16-,17+/m0/s1
InChIKeyZERCOQFNBUABGR-LUKYLMHMSA-N
MW354.41 g/mol
LogP1.82
Rot. Bonds2

About 2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione

2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione (PubChem CID 11268235) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione
PubChem CID11268235
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CN1C(=O)c3ccccc3C1=O)N1CC=CC[C@@H]21
InChIInChI=1S/C20H22N2O4/c1-20(2)25-16-14-9-5-6-10-21(14)15(17(16)26-20)11-22-18(23)12-7-3-4-8-13(12)19(22)24/h3-8,14-17H,9-11H2,1-2H3/t14-,15-,16-,17+/m0/s1
InChIKeyZERCOQFNBUABGR-LUKYLMHMSA-N
XLogP1.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
CID 117064119
2-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione
CID 58570921
2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione
CID 76833123
2-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione
CID 176836981
2-[(3aS,4R,6S,6aR)-6-(2-hydroxypropan-2-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]isoindole-1,3-dione
CID 71477875
2-[[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]isoindole-1,3-dione
CID 10567761
2-[[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-deuteriomethyl]isoindole-1,3-dione
CID 58618393
2-[[(3aR,4R,6R,6aR)-2,2-diethyl-4-hydroxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]isoindole-1,3-dione
CID 72700807
2-[2-[(3aS,5S,6S,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione
CID 67182091
2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
CID 122459306
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
CID 51531398
2-[[(2S)-morpholin-2-yl]methyl]isoindole-1,3-dione
CID 6932395

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione (CID 11268235) is 2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione is CC1(C)O[C@@H]2[C@H](O1)[C@H](CN1C(=O)c3ccccc3C1=O)N1CC=CC[C@@H]21.
What is the InChIKey of 2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is ZERCOQFNBUABGR-LUKYLMHMSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-20(2)25-16-14-9-5-6-10-21(14)15(17(16)26-20)11-22-18(23)12-7-3-4-8-13(12)19(22)24/h3-8,14-17H,9-11H2,1-2H3/t14-,15-,16-,17+/m0/s1.
What are the key properties of 2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione?
2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 354.41 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,4S,9aS,9bS)-2,2-dimethyl-3a,4,6,9,9a,9b-hexahydro-[1,3]dioxolo[4,5-a]indolizin-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 11268235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).