[[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

C20H18N2O9 — CID 100813071

IUPAC[[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12
InChIInChI=1S/C20H18N2O9/c1-10(23)29-18(30-11(2)24)20-8-7-19(3,31-20)14-15(20)17(26)21(16(14)25)12-5-4-6-13(9-12)22(27)28/h4-9,14-15,18H,1-3H3/t14-,15+,19+,20-/m0/s1
InChIKeyYPHCMQZMZYELOI-BWMZKYQQSA-N
MW430.37 g/mol
LogP1.25
Rot. Bonds5

About [[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

[[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 100813071) has the molecular formula C20H18N2O9 and a molecular weight of 430.37 g/mol. Its IUPAC name is [[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID100813071
Molecular FormulaC20H18N2O9
Molecular Weight430.37 g/mol
Exact Mass430.10
IUPAC Name[[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12
InChIInChI=1S/C20H18N2O9/c1-10(23)29-18(30-11(2)24)20-8-7-19(3,31-20)14-15(20)17(26)21(16(14)25)12-5-4-6-13(9-12)22(27)28/h4-9,14-15,18H,1-3H3/t14-,15+,19+,20-/m0/s1
InChIKeyYPHCMQZMZYELOI-BWMZKYQQSA-N
XLogP1.25
TPSA142.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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,7R,7aS)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 124717767
[[(3aS,4R,7S,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813074
[[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 6554312
[[(3aS,4S,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813067
[[(3aS,4R,7S,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 11897524
[[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98099303
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98068596
[[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126337094
5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid
CID 126153007
[acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate
CID 2925228
[[(3aS,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 1003240
[4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 3566153

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 100813071) is [[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12.
What is the InChIKey of [[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is YPHCMQZMZYELOI-BWMZKYQQSA-N. The full InChI is InChI=1S/C20H18N2O9/c1-10(23)29-18(30-11(2)24)20-8-7-19(3,31-20)14-15(20)17(26)21(16(14)25)12-5-4-6-13(9-12)22(27)28/h4-9,14-15,18H,1-3H3/t14-,15+,19+,20-/m0/s1.
What are the key properties of [[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 430.37 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 100813071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).