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

C17H15NO6 — CID 2873476

IUPAC[4-[7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CO)(O4)C3C2=O)cc1
InChIInChI=1S/C17H15NO6/c1-9(20)23-11-4-2-10(3-5-11)18-15(21)13-12-6-7-17(8-19,24-12)14(13)16(18)22/h2-7,12-14,19H,8H2,1H3
InChIKeyATOKFNWTTQFROS-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.42
Rot. Bonds3

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

[4-[7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate (PubChem CID 2873476) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is [4-[7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate
PubChem CID2873476
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name[4-[7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CO)(O4)C3C2=O)cc1
InChIInChI=1S/C17H15NO6/c1-9(20)23-11-4-2-10(3-5-11)18-15(21)13-12-6-7-17(8-19,24-12)14(13)16(18)22/h2-7,12-14,19H,8H2,1H3
InChIKeyATOKFNWTTQFROS-UHFFFAOYSA-N
XLogP0.42
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate?
The IUPAC name of [4-[7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate (CID 2873476) is [4-[7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate?
The canonical SMILES for [4-[7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CO)(O4)C3C2=O)cc1.
What is the InChIKey of [4-[7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate?
The InChIKey is ATOKFNWTTQFROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-9(20)23-11-4-2-10(3-5-11)18-15(21)13-12-6-7-17(8-19,24-12)14(13)16(18)22/h2-7,12-14,19H,8H2,1H3.
What are the key properties of [4-[7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate?
[4-[7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate has a molecular weight of 329.31 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate is sourced from PubChem (CID 2873476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).