(3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C16H14BrNO4 — CID 11906365

IUPAC(3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@](CO)(O1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12
InChIInChI=1S/C16H14BrNO4/c1-15-6-7-16(8-19,22-15)12-11(15)13(20)18(14(12)21)10-4-2-9(17)3-5-10/h2-7,11-12,19H,8H2,1H3/t11-,12-,15-,16-/m1/s1
InChIKeyKOSWIMVJIVWSQI-CZPYZCIJSA-N
MW364.20 g/mol
LogP1.64
Rot. Bonds2

About (3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 11906365) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is (3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID11906365
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name(3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C=C[C@](CO)(O1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12
InChIInChI=1S/C16H14BrNO4/c1-15-6-7-16(8-19,22-15)12-11(15)13(20)18(14(12)21)10-4-2-9(17)3-5-10/h2-7,11-12,19H,8H2,1H3/t11-,12-,15-,16-/m1/s1
InChIKeyKOSWIMVJIVWSQI-CZPYZCIJSA-N
XLogP1.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 51.64
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,4R,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070919
(3aS,4R,7R,7aS)-2-(4-acetylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98211796
[4-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 100811362
(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 126338169
4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 3741851
(3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98104151
(3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98104144
(3aS,4R,7S,7aR)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1240134
(3aR,4S,7S,7aS)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50919188
(3aR,4S,7S,7aS)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50903328
(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 876642
(3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 6550455

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 11906365) is (3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is C[C@]12C=C[C@](CO)(O1)[C@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is KOSWIMVJIVWSQI-CZPYZCIJSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-15-6-7-16(8-19,22-15)12-11(15)13(20)18(14(12)21)10-4-2-9(17)3-5-10/h2-7,11-12,19H,8H2,1H3/t11-,12-,15-,16-/m1/s1.
What are the key properties of (3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 364.20 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 11906365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).