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

C23H19NO7 — CID 98067953

IUPAC[[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-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(c3cccc4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C23H19NO7/c1-12(25)29-22(30-13(2)26)23-11-10-17(31-23)18-19(23)21(28)24(20(18)27)16-9-5-7-14-6-3-4-8-15(14)16/h3-11,17-19,22H,1-2H3/t17-,18-,19-,23-/m1/s1
InChIKeySRVRPHAOSXXCGY-FZONSQQESA-N
MW421.41 g/mol
LogP2.11
Rot. Bonds4

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

[[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 98067953) has the molecular formula C23H19NO7 and a molecular weight of 421.41 g/mol. Its IUPAC name is [[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID98067953
Molecular FormulaC23H19NO7
Molecular Weight421.41 g/mol
Exact Mass421.12
IUPAC Name[[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-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(c3cccc4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C23H19NO7/c1-12(25)29-22(30-13(2)26)23-11-10-17(31-23)18-19(23)21(28)24(20(18)27)16-9-5-7-14-6-3-4-8-15(14)16/h3-11,17-19,22H,1-2H3/t17-,18-,19-,23-/m1/s1
InChIKeySRVRPHAOSXXCGY-FZONSQQESA-N
XLogP2.11
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.11
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,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100855942
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
[[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98067863
[[(3aR,4S,7R,7aR)-2-(3-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 6980834
[[(3aS,4S,7R,7aS)-1,3-dioxo-2-(4-phenyldiazenylphenyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126294318
[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate
CID 2911452
[[(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
[[(3aS,4S,7R,7aS)-2-(4-fluorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032177
3-[(3aS,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 18153883

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 98067953) is [[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-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(c3cccc4ccccc34)C(=O)[C@@H]12.
What is the InChIKey of [[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is SRVRPHAOSXXCGY-FZONSQQESA-N. The full InChI is InChI=1S/C23H19NO7/c1-12(25)29-22(30-13(2)26)23-11-10-17(31-23)18-19(23)21(28)24(20(18)27)16-9-5-7-14-6-3-4-8-15(14)16/h3-11,17-19,22H,1-2H3/t17-,18-,19-,23-/m1/s1.
What are the key properties of [[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 421.41 g/mol, XLogP of 2.11, 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)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 98067953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).