ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate

C22H21NO9 — CID 98205383

IUPACethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
SMILESCCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1
InChIInChI=1S/C22H21NO9/c1-4-29-20(28)13-7-5-6-8-14(13)23-18(26)16-15-9-10-22(32-15,17(16)19(23)27)21(30-11(2)24)31-12(3)25/h5-10,15-17,21H,4H2,1-3H3/t15-,16+,17+,22-/m1/s1
InChIKeySCTSXRAQMFCZOR-TXXWUTRGSA-N
MW443.41 g/mol
LogP1.13
Rot. Bonds6

About ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate

ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate (PubChem CID 98205383) has the molecular formula C22H21NO9 and a molecular weight of 443.41 g/mol. Its IUPAC name is ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
PubChem CID98205383
Molecular FormulaC22H21NO9
Molecular Weight443.41 g/mol
Exact Mass443.12
IUPAC Nameethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
SMILESCCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1
InChIInChI=1S/C22H21NO9/c1-4-29-20(28)13-7-5-6-8-14(13)23-18(26)16-15-9-10-22(32-15,17(16)19(23)27)21(30-11(2)24)31-12(3)25/h5-10,15-17,21H,4H2,1-3H3/t15-,16+,17+,22-/m1/s1
InChIKeySCTSXRAQMFCZOR-TXXWUTRGSA-N
XLogP1.13
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 51.13
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3aS,4S,7R,7aS)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 11947435
[[(3aS,4R,7R,7aS)-2-naphthalen-1-yl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98067953
[[(3aS,4R,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100855942
[[(3aS,4S,7S,7aS)-2-(2-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98067863
[[(3aR,4R,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98204366
[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate
CID 2911452
[[(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,7S,7aR)-2-(3,4-dimethylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 1333874
[[(3aS,4R,7R,7aR)-2-(4-bromophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 99723660
[[(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 22107735
[[(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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The IUPAC name of ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate (CID 98205383) is ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate.
What is the SMILES notation for ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The canonical SMILES for ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate is CCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@H]2O1.
What is the InChIKey of ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The InChIKey is SCTSXRAQMFCZOR-TXXWUTRGSA-N. The full InChI is InChI=1S/C22H21NO9/c1-4-29-20(28)13-7-5-6-8-14(13)23-18(26)16-15-9-10-22(32-15,17(16)19(23)27)21(30-11(2)24)31-12(3)25/h5-10,15-17,21H,4H2,1-3H3/t15-,16+,17+,22-/m1/s1.
What are the key properties of ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate has a molecular weight of 443.41 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,4R,7R,7aR)-7-(diacetyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate is sourced from PubChem (CID 98205383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).