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

C22H21NO9 — CID 3566153

IUPAC[4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C2(C(OC(C)=O)OC(C)=O)C=CC3(C)O2)cc1
InChIInChI=1S/C22H21NO9/c1-11(24)29-15-7-5-14(6-8-15)23-18(27)16-17(19(23)28)22(10-9-21(16,4)32-22)20(30-12(2)25)31-13(3)26/h5-10,16-17,20H,1-4H3
InChIKeyMWDJUKCLWRCKSS-UHFFFAOYSA-N
MW443.41 g/mol
LogP1.27
Rot. Bonds5

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

[4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate (PubChem CID 3566153) has the molecular formula C22H21NO9 and a molecular weight of 443.41 g/mol. Its IUPAC name is [4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
PubChem CID3566153
Molecular FormulaC22H21NO9
Molecular Weight443.41 g/mol
Exact Mass443.12
IUPAC Name[4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C2(C(OC(C)=O)OC(C)=O)C=CC3(C)O2)cc1
InChIInChI=1S/C22H21NO9/c1-11(24)29-15-7-5-14(6-8-15)23-18(27)16-17(19(23)28)22(10-9-21(16,4)32-22)20(30-12(2)25)31-13(3)26/h5-10,16-17,20H,1-4H3
InChIKeyMWDJUKCLWRCKSS-UHFFFAOYSA-N
XLogP1.27
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 51.27
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate?
The IUPAC name of [4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate (CID 3566153) is [4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate?
The canonical SMILES for [4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C2(C(OC(C)=O)OC(C)=O)C=CC3(C)O2)cc1.
What is the InChIKey of [4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate?
The InChIKey is MWDJUKCLWRCKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO9/c1-11(24)29-15-7-5-14(6-8-15)23-18(27)16-17(19(23)28)22(10-9-21(16,4)32-22)20(30-12(2)25)31-13(3)26/h5-10,16-17,20H,1-4H3.
What are the key properties of [4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate?
[4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate has a molecular weight of 443.41 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate is sourced from PubChem (CID 3566153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).