2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione

C21H21NO3 — CID 135053980

IUPAC2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione
SMILESCc1cc(C)c([C@H]2COC[C@@H]2N2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C21H21NO3/c1-12-8-13(2)19(14(3)9-12)17-10-25-11-18(17)22-20(23)15-6-4-5-7-16(15)21(22)24/h4-9,17-18H,10-11H2,1-3H3/t17-,18-/m0/s1
InChIKeyYPNIZALDHKEYJQ-ROUUACIJSA-N
MW335.40 g/mol
LogP3.39
Rot. Bonds2

About 2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione

2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione (PubChem CID 135053980) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione
PubChem CID135053980
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione
SMILESCc1cc(C)c([C@H]2COC[C@@H]2N2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C21H21NO3/c1-12-8-13(2)19(14(3)9-12)17-10-25-11-18(17)22-20(23)15-6-4-5-7-16(15)21(22)24/h4-9,17-18H,10-11H2,1-3H3/t17-,18-/m0/s1
InChIKeyYPNIZALDHKEYJQ-ROUUACIJSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2'-(Oxybis(ethane-2,1-diyl))bis(isoindoline-1,3-dione)
CID 247817
2-(4-methylphenyl)-2-oxoethyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoate
CID 3143222
2-(2-Hydroxyethyl)-5-[2-(2-hydroxyethyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 1076643
Isoindole-1,3-dione, 2-(2,4,6-trimethylbenzyl)-
CID 261856
2-cyclohexyl-1,3-dioxo-N-(tetrahydro-2-furanylmethyl)-5-isoindolinecarboxamide
CID 2936288
3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one
CID 162643646
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl 3-methylbenzoate
CID 2681967
3-(4-Ethylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoic acid
CID 145952746
3-(5-Methyl-1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 145959625
2-[(2,3,4,5,6-Pentamethylphenyl)methyl]isoindole-1,3-dione
CID 2803008
2-(2-Methoxyethyl)-N-[(4-methylphenyl)methyl]-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 20855918
Ethyl 2-(1,3-dioxoisoindolin-2-yl)-2-phenylacetate
CID 243044

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione (CID 135053980) is 2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione is Cc1cc(C)c([C@H]2COC[C@@H]2N2C(=O)c3ccccc3C2=O)c(C)c1.
What is the InChIKey of 2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione?
The InChIKey is YPNIZALDHKEYJQ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H21NO3/c1-12-8-13(2)19(14(3)9-12)17-10-25-11-18(17)22-20(23)15-6-4-5-7-16(15)21(22)24/h4-9,17-18H,10-11H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione?
2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione has a molecular weight of 335.40 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-(2,4,6-trimethylphenyl)oxolan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 135053980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).