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

C18H21NO6 — CID 72700807

IUPAC2-[[(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
SMILESCCC1(CC)O[C@@H]2[C@H](O1)[C@@H](CN1C(=O)c3ccccc3C1=O)O[C@H]2O
InChIInChI=1S/C18H21NO6/c1-3-18(4-2)24-13-12(23-17(22)14(13)25-18)9-19-15(20)10-7-5-6-8-11(10)16(19)21/h5-8,12-14,17,22H,3-4,9H2,1-2H3/t12-,13-,14-,17-/m1/s1
InChIKeyFDYLKTQDDJBMAB-VMUDFCTBSA-N
MW347.37 g/mol
LogP1.30
Rot. Bonds4

About 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

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 (PubChem CID 72700807) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID72700807
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name2-[[(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
SMILESCCC1(CC)O[C@@H]2[C@H](O1)[C@@H](CN1C(=O)c3ccccc3C1=O)O[C@H]2O
InChIInChI=1S/C18H21NO6/c1-3-18(4-2)24-13-12(23-17(22)14(13)25-18)9-19-15(20)10-7-5-6-8-11(10)16(19)21/h5-8,12-14,17,22H,3-4,9H2,1-2H3/t12-,13-,14-,17-/m1/s1
InChIKeyFDYLKTQDDJBMAB-VMUDFCTBSA-N
XLogP1.30
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,3-dimethyloxiran-2-yl)methyl]isoindole-1,3-dione
CID 117064119
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
CID 135010027
CID 135010027
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-[[(2R,3R,14S,15R)-3,14,15-tris[(1,3-dioxoisoindol-2-yl)methyl]-1,4,7,10,13,16,19,22-octaoxacyclotetracos-2-yl]methyl]isoindole-1,3-dione
CID 99693408
[(2R,3S,4S,5R)-4,5,6-triacetyloxy-2-[(1,3-dioxoisoindol-2-yl)methyl]oxan-3-yl] acetate
CID 54408560
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-[2-(2,3-diethyloxiran-2-yl)ethyl]isoindole-1,3-dione
CID 122459425
2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
CID 122459306
2-hydroxyisoindole-1,3-dione;propane
CID 143899638
ethyl 4-[(2R,4S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-hydroxyoxolan-2-yl]imidazole-1-carboxylate
CID 10738848

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)O[C@@H]2[C@H](O1)[C@@H](CN1C(=O)c3ccccc3C1=O)O[C@H]2O.
What is the InChIKey of 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?
The InChIKey is FDYLKTQDDJBMAB-VMUDFCTBSA-N. The full InChI is InChI=1S/C18H21NO6/c1-3-18(4-2)24-13-12(23-17(22)14(13)25-18)9-19-15(20)10-7-5-6-8-11(10)16(19)21/h5-8,12-14,17,22H,3-4,9H2,1-2H3/t12-,13-,14-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 347.37 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72700807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).