(3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C17H16N2O6 — CID 98104151

IUPAC(3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C)C=C[C@]3(CO)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c1-9-3-4-10(7-11(9)19(23)24)18-14(21)12-13(15(18)22)17(8-20)6-5-16(12,2)25-17/h3-7,12-13,20H,8H2,1-2H3/t12-,13-,16-,17+/m0/s1
InChIKeyQLPXEIOCBJDFQX-MGBSGCIJSA-N
MW344.32 g/mol
LogP1.10
Rot. Bonds3

About (3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98104151) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98104151
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name(3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C)C=C[C@]3(CO)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c1-9-3-4-10(7-11(9)19(23)24)18-14(21)12-13(15(18)22)17(8-20)6-5-16(12,2)25-17/h3-7,12-13,20H,8H2,1-2H3/t12-,13-,16-,17+/m0/s1
InChIKeyQLPXEIOCBJDFQX-MGBSGCIJSA-N
XLogP1.10
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.10
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,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,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
(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,7aS)-7-methyl-2-(4-methyl-3-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50897681
(3aS,4R,7R,7aS)-2-(4-acetylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98211796
[4-[(3aS,4R,7R,7aS)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-nitrophenyl] acetate
CID 126048856
(3aS,4R,7R,7aR)-2-(2,4-dimethylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 6550455
(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-nitro-2-(4-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 155793779
[4-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 100811362

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 98104151) is (3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(C)C=C[C@]3(CO)O2)cc1[N+](=O)[O-].
What is the InChIKey of (3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is QLPXEIOCBJDFQX-MGBSGCIJSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-9-3-4-10(7-11(9)19(23)24)18-14(21)12-13(15(18)22)17(8-20)6-5-16(12,2)25-17/h3-7,12-13,20H,8H2,1-2H3/t12-,13-,16-,17+/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 344.32 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(4-methyl-3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98104151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).