(3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C16H14N2O7 — CID 155793787

IUPAC(3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(CO)C=C[C@@]3([N+](=O)[O-])O2)cc1
InChIInChI=1S/C16H14N2O7/c1-24-10-4-2-9(3-5-10)17-13(20)11-12(14(17)21)16(18(22)23)7-6-15(11,8-19)25-16/h2-7,11-12,19H,8H2,1H3/t11-,12+,15+,16-/m1/s1
InChIKeyRCZDESYRIATJLJ-GUYJKWIASA-N
MW346.30 g/mol
LogP0.10
Rot. Bonds4

About (3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 155793787) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is (3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID155793787
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name(3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(CO)C=C[C@@]3([N+](=O)[O-])O2)cc1
InChIInChI=1S/C16H14N2O7/c1-24-10-4-2-9(3-5-10)17-13(20)11-12(14(17)21)16(18(22)23)7-6-15(11,8-19)25-16/h2-7,11-12,19H,8H2,1H3/t11-,12+,15+,16-/m1/s1
InChIKeyRCZDESYRIATJLJ-GUYJKWIASA-N
XLogP0.10
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze (3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-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

(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 155793779
(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-[(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)-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
(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-acetylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98211796
[2-(4-methoxyphenyl)-5-nitro-1,3-dioxan-5-yl]methanol
CID 12987112
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-(4-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197854
(2R,6R,8R,12R)-4,10-bis(4-methoxyphenyl)-1-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 124766623

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 155793787) is (3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(CO)C=C[C@@]3([N+](=O)[O-])O2)cc1.
What is the InChIKey of (3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is RCZDESYRIATJLJ-GUYJKWIASA-N. The full InChI is InChI=1S/C16H14N2O7/c1-24-10-4-2-9(3-5-10)17-13(20)11-12(14(17)21)16(18(22)23)7-6-15(11,8-19)25-16/h2-7,11-12,19H,8H2,1H3/t11-,12+,15+,16-/m1/s1.
What are the key properties of (3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 346.30 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aR)-4-(hydroxymethyl)-2-(4-methoxyphenyl)-7-nitro-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 155793787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).