(3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C17H17NO4 — CID 99724011

IUPAC(3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(CO)C=C[C@H]3O2)c1
InChIInChI=1S/C17H17NO4/c1-9-3-4-10(2)11(7-9)18-15(20)13-12-5-6-17(8-19,22-12)14(13)16(18)21/h3-7,12-14,19H,8H2,1-2H3/t12-,13-,14+,17+/m1/s1
InChIKeyPGRMRNWEIFUHQE-WVZRYYJFSA-N
MW299.33 g/mol
LogP1.11
Rot. Bonds2

About (3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 99724011) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID99724011
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(CO)C=C[C@H]3O2)c1
InChIInChI=1S/C17H17NO4/c1-9-3-4-10(2)11(7-9)18-15(20)13-12-5-6-17(8-19,22-12)14(13)16(18)21/h3-7,12-14,19H,8H2,1-2H3/t12-,13-,14+,17+/m1/s1
InChIKeyPGRMRNWEIFUHQE-WVZRYYJFSA-N
XLogP1.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99734623
(3aS,4S,7R,7aR)-7-(hydroxymethyl)-2-(2-methyl-5-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811421
(3aR,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811437
2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 5107118
2-(2-chlorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 5027397
7-(hydroxymethyl)-2-(2-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2898524
(3aS,4R,7S,7aR)-7-(hydroxymethyl)-2-(4-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1339389
(3aS,4R,7S,7aR)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1240134
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124755151
(3aR,4R,7S,7aR)-7-(hydroxymethyl)-2-(4-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11898307
(3aR,4S,7S,7aS)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50919188
(3aR,4R,7S,7aR)-2-(5-acetyl-2-methoxyphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11881705

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 99724011) is (3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is Cc1ccc(C)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(CO)C=C[C@H]3O2)c1.
What is the InChIKey of (3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is PGRMRNWEIFUHQE-WVZRYYJFSA-N. The full InChI is InChI=1S/C17H17NO4/c1-9-3-4-10(2)11(7-9)18-15(20)13-12-5-6-17(8-19,22-12)14(13)16(18)21/h3-7,12-14,19H,8H2,1-2H3/t12-,13-,14+,17+/m1/s1.
What are the key properties of (3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 299.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 99724011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).