2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione

C18H21NO4 — CID 76833123

IUPAC2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione
SMILESCCC1CC(N2C(=O)c3ccccc3C2=O)C2OC(C)(C)OC12
InChIInChI=1S/C18H21NO4/c1-4-10-9-13(15-14(10)22-18(2,3)23-15)19-16(20)11-7-5-6-8-12(11)17(19)21/h5-8,10,13-15H,4,9H2,1-3H3
InChIKeyIGFUOQLKFVBLOP-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.60
Rot. Bonds2

About 2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione

2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione (PubChem CID 76833123) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione
PubChem CID76833123
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione
SMILESCCC1CC(N2C(=O)c3ccccc3C2=O)C2OC(C)(C)OC12
InChIInChI=1S/C18H21NO4/c1-4-10-9-13(15-14(10)22-18(2,3)23-15)19-16(20)11-7-5-6-8-12(11)17(19)21/h5-8,10,13-15H,4,9H2,1-3H3
InChIKeyIGFUOQLKFVBLOP-UHFFFAOYSA-N
XLogP2.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-[[(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
2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione
CID 10805263
(1S,2S,6S,7S,9S)-7-ethyl-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecane
CID 59269552
2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
CID 117064119
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
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-(2-methyl-2-trimethylsilylcyclopropyl)isoindole-1,3-dione
CID 90361347
2-[(1R,2R,3R,5R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione
CID 134465551
2-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione
CID 122459425
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

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione?
The IUPAC name of 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) is 2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione is CCC1CC(N2C(=O)c3ccccc3C2=O)C2OC(C)(C)OC12.
What is the InChIKey of 2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione?
The InChIKey is IGFUOQLKFVBLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-10-9-13(15-14(10)22-18(2,3)23-15)19-16(20)11-7-5-6-8-12(11)17(19)21/h5-8,10,13-15H,4,9H2,1-3H3.
What are the key properties of 2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione?
2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione has a molecular weight of 315.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)isoindole-1,3-dione is sourced from PubChem (CID 76833123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).