[[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

C21H20ClNO7 — CID 126340776

IUPAC[[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-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(c3cc(Cl)ccc3C)C(=O)[C@@H]12
InChIInChI=1S/C21H20ClNO7/c1-10-5-6-13(22)9-14(10)23-17(26)15-16(18(23)27)21(8-7-20(15,4)30-21)19(28-11(2)24)29-12(3)25/h5-9,15-16,19H,1-4H3/t15-,16-,20-,21+/m1/s1
InChIKeyLPLHTKVNPSEHIT-NBJYBMASSA-N
MW433.84 g/mol
LogP2.30
Rot. Bonds4

About [[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate

[[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (PubChem CID 126340776) has the molecular formula C21H20ClNO7 and a molecular weight of 433.84 g/mol. Its IUPAC name is [[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.

Molecular Properties

Compound Name[[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
PubChem CID126340776
Molecular FormulaC21H20ClNO7
Molecular Weight433.84 g/mol
Exact Mass433.09
IUPAC Name[[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-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(c3cc(Cl)ccc3C)C(=O)[C@@H]12
InChIInChI=1S/C21H20ClNO7/c1-10-5-6-13(22)9-14(10)23-17(26)15-16(18(23)27)21(8-7-20(15,4)30-21)19(28-11(2)24)29-12(3)25/h5-9,15-16,19H,1-4H3/t15-,16-,20-,21+/m1/s1
InChIKeyLPLHTKVNPSEHIT-NBJYBMASSA-N
XLogP2.30
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 52.30
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,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate with MolForge

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Related Compounds

[[(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
[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate
CID 2911452
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
[[(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
[4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 3566153
[[(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,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 6554312
[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
[[(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,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813071

Frequently Asked Questions

What is the IUPAC name of [[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The IUPAC name of [[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate (CID 126340776) is [[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate.
What is the SMILES notation for [[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The canonical SMILES for [[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-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(c3cc(Cl)ccc3C)C(=O)[C@@H]12.
What is the InChIKey of [[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
The InChIKey is LPLHTKVNPSEHIT-NBJYBMASSA-N. The full InChI is InChI=1S/C21H20ClNO7/c1-10-5-6-13(22)9-14(10)23-17(26)15-16(18(23)27)21(8-7-20(15,4)30-21)19(28-11(2)24)29-12(3)25/h5-9,15-16,19H,1-4H3/t15-,16-,20-,21+/m1/s1.
What are the key properties of [[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate?
[[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate has a molecular weight of 433.84 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate is sourced from PubChem (CID 126340776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).