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

C20H19NO7 — CID 40521547

IUPAC[[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C20H19NO7/c1-11(22)26-19(27-12(2)23)20-9-8-14(28-20)15-16(20)18(25)21(17(15)24)10-13-6-4-3-5-7-13/h3-9,14-16,19H,10H2,1-2H3/t14-,15+,16+,20+/m0/s1
InChIKeyWJVSUUOYTGGIPB-QCBUCWTNSA-N
MW385.37 g/mol
LogP0.95
Rot. Bonds5

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

[[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 40521547) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is [[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID40521547
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name[[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C20H19NO7/c1-11(22)26-19(27-12(2)23)20-9-8-14(28-20)15-16(20)18(25)21(17(15)24)10-13-6-4-3-5-7-13/h3-9,14-16,19H,10H2,1-2H3/t14-,15+,16+,20+/m0/s1
InChIKeyWJVSUUOYTGGIPB-QCBUCWTNSA-N
XLogP0.95
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 50.95
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'}

Analyze [[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate with MolForge

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Related Compounds

[[(3aR,4S,7R,7aS)-1,3-dioxo-2-(pyridin-2-ylmethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126283455
[[(3aS,4R,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100855942
[[(3aS,4S,7R,7aS)-1,3-dioxo-2-(4-phenyldiazenylphenyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126294318
[[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98067953
(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852
[[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 6980834
4-[(3aR,4R,7R,7aS)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 100806762
methyl 2-[(3aS,4S,7R,7aS)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 11947435
ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 98205383
[[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 22107735
[[(3aS,4R,7R,7aR)-2-(4-bromophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 99723660
[[(3aS,4S,7R,7aR)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 7371118

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 40521547) is [[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of [[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is WJVSUUOYTGGIPB-QCBUCWTNSA-N. The full InChI is InChI=1S/C20H19NO7/c1-11(22)26-19(27-12(2)23)20-9-8-14(28-20)15-16(20)18(25)21(17(15)24)10-13-6-4-3-5-7-13/h3-9,14-16,19H,10H2,1-2H3/t14-,15+,16+,20+/m0/s1.
What are the key properties of [[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 385.37 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,4R,7S,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 40521547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).