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

C20H19NO7 — CID 98099303

IUPAC[[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-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(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C20H19NO7/c1-11(22)26-18(27-12(2)23)20-10-9-19(3,28-20)14-15(20)17(25)21(16(14)24)13-7-5-4-6-8-13/h4-10,14-15,18H,1-3H3/t14-,15-,19-,20-/m1/s1
InChIKeyQONIWXXMAMIYDB-PBGAUENZSA-N
MW385.37 g/mol
LogP1.34
Rot. Bonds4

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

[[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 98099303) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is [[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID98099303
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name[[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-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(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C20H19NO7/c1-11(22)26-18(27-12(2)23)20-10-9-19(3,28-20)14-15(20)17(25)21(16(14)24)13-7-5-4-6-8-13/h4-10,14-15,18H,1-3H3/t14-,15-,19-,20-/m1/s1
InChIKeyQONIWXXMAMIYDB-PBGAUENZSA-N
XLogP1.34
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[[(3aS,4R,7S,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 11897524
[4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 3566153
[[(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,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813071
[[(3aS,4R,7S,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813074
[[(3aR,4S,7R,7aS)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 124717767
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
[[(3aS,4R,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100855942
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 98099303) is [[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-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(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of [[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is QONIWXXMAMIYDB-PBGAUENZSA-N. The full InChI is InChI=1S/C20H19NO7/c1-11(22)26-18(27-12(2)23)20-10-9-19(3,28-20)14-15(20)17(25)21(16(14)24)13-7-5-4-6-8-13/h4-10,14-15,18H,1-3H3/t14-,15-,19-,20-/m1/s1.
What are the key properties of [[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 385.37 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 98099303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).