(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C22H18N2O6 — CID 126338169

IUPAC(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C22H18N2O6/c1-21-10-11-22(12-25,30-21)18-17(21)19(26)23(20(18)27)15-6-2-13(3-7-15)14-4-8-16(9-5-14)24(28)29/h2-11,17-18,25H,12H2,1H3/t17-,18+,21-,22-/m0/s1
InChIKeyGIVYRJYPQZIHKZ-UDKICSLYSA-N
MW406.39 g/mol
LogP2.46
Rot. Bonds4

About (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 126338169) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID126338169
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C22H18N2O6/c1-21-10-11-22(12-25,30-21)18-17(21)19(26)23(20(18)27)15-6-2-13(3-7-15)14-4-8-16(9-5-14)24(28)29/h2-11,17-18,25H,12H2,1H3/t17-,18+,21-,22-/m0/s1
InChIKeyGIVYRJYPQZIHKZ-UDKICSLYSA-N
XLogP2.46
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 155793779
(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,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070919
(3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 11906365
(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,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,7R,7aS)-7-(hydroxymethyl)-2-(4-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197854
(3aR,4R,7S,7aR)-4,7-dimethyl-2-(4-phenylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7030838
4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 3741851
(3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 155793787

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 126338169) is (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is C[C@@]12C=C[C@@](CO)(O1)[C@H]1C(=O)N(c3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@H]12.
What is the InChIKey of (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is GIVYRJYPQZIHKZ-UDKICSLYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-21-10-11-22(12-25,30-21)18-17(21)19(26)23(20(18)27)15-6-2-13(3-7-15)14-4-8-16(9-5-14)24(28)29/h2-11,17-18,25H,12H2,1H3/t17-,18+,21-,22-/m0/s1.
What are the key properties of (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 406.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-[4-(4-nitrophenyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 126338169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).