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

C17H15NO6 — CID 11903882

IUPACmethyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(CO)C=C[C@H]3O2)cc1
InChIInChI=1S/C17H15NO6/c1-23-16(22)9-2-4-10(5-3-9)18-14(20)12-11-6-7-17(8-19,24-11)13(12)15(18)21/h2-7,11-13,19H,8H2,1H3/t11-,12+,13+,17-/m1/s1
InChIKeyXRAMWUJZCHJPQG-ZOPJHEKZSA-N
MW329.31 g/mol
LogP0.28
Rot. Bonds3

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

methyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate (PubChem CID 11903882) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
PubChem CID11903882
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Namemethyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(CO)C=C[C@H]3O2)cc1
InChIInChI=1S/C17H15NO6/c1-23-16(22)9-2-4-10(5-3-9)18-14(20)12-11-6-7-17(8-19,24-11)13(12)15(18)21/h2-7,11-13,19H,8H2,1H3/t11-,12+,13+,17-/m1/s1
InChIKeyXRAMWUJZCHJPQG-ZOPJHEKZSA-N
XLogP0.28
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 ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3aS,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 23375127
ethyl 4-[(3aR,4S,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 715009
(3aR,4S,7R,7aR)-2-(4-acetylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 6542555
methyl 3-[(3aR,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 124541680
(3aS,4R,7S,7aR)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1240134
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124755151
(3aS,4R,7S,7aR)-7-(hydroxymethyl)-2-(4-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1339389
(3aR,4R,7S,7aR)-7-(hydroxymethyl)-2-(4-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11898307
(3aR,4S,7S,7aS)-2-(4-bromophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50919188
(3aS,4S,7R,7aR)-7-(hydroxymethyl)-2-(4-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99720807
(3aR,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811437
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-(3-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98183845

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The IUPAC name of methyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate (CID 11903882) is methyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The canonical SMILES for methyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate is COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(CO)C=C[C@H]3O2)cc1.
What is the InChIKey of methyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
The InChIKey is XRAMWUJZCHJPQG-ZOPJHEKZSA-N. The full InChI is InChI=1S/C17H15NO6/c1-23-16(22)9-2-4-10(5-3-9)18-14(20)12-11-6-7-17(8-19,24-11)13(12)15(18)21/h2-7,11-13,19H,8H2,1H3/t11-,12+,13+,17-/m1/s1.
What are the key properties of methyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate?
methyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate has a molecular weight of 329.31 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate is sourced from PubChem (CID 11903882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).