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

C19H19NO6 — CID 100811378

IUPACethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C=C[C@@]3(CO)O2)c1
InChIInChI=1S/C19H19NO6/c1-3-25-17(24)11-5-4-6-12(9-11)20-15(22)13-14(16(20)23)19(10-21)8-7-18(13,2)26-19/h4-9,13-14,21H,3,10H2,1-2H3/t13-,14+,18-,19+/m1/s1
InChIKeyWKKAPEKUXJUAHC-CFGMGRTJSA-N
MW357.36 g/mol
LogP1.06
Rot. Bonds4

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

ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate (PubChem CID 100811378) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate
PubChem CID100811378
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Nameethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C=C[C@@]3(CO)O2)c1
InChIInChI=1S/C19H19NO6/c1-3-25-17(24)11-5-4-6-12(9-11)20-15(22)13-14(16(20)23)19(10-21)8-7-18(13,2)26-19/h4-9,13-14,21H,3,10H2,1-2H3/t13-,14+,18-,19+/m1/s1
InChIKeyWKKAPEKUXJUAHC-CFGMGRTJSA-N
XLogP1.06
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.06
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

4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 3741851
ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 99735221
3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 11836675
(3aS,4R,7S,7aR)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 876642
(3aR,4S,7S,7aS)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50903328
(3aS,4R,7R,7aS)-2-(4-acetylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98211796
ethyl 3-[(1S,2S,6S,7S)-8,9-bis(4-methylphenyl)-3,5,10-trioxo-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 124600499
(3aS,4R,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070919
(3aS,4S,7R,7aS)-2-(4-bromophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 11906365
ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate
CID 99721158
ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2860284
ethyl 3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7457264

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate?
The IUPAC name of ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate (CID 100811378) is ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate?
The canonical SMILES for ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(C)C=C[C@@]3(CO)O2)c1.
What is the InChIKey of ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate?
The InChIKey is WKKAPEKUXJUAHC-CFGMGRTJSA-N. The full InChI is InChI=1S/C19H19NO6/c1-3-25-17(24)11-5-4-6-12(9-11)20-15(22)13-14(16(20)23)19(10-21)8-7-18(13,2)26-19/h4-9,13-14,21H,3,10H2,1-2H3/t13-,14+,18-,19+/m1/s1.
What are the key properties of ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate?
ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate has a molecular weight of 357.36 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate is sourced from PubChem (CID 100811378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).