(3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C19H19NO5 — CID 100811295

IUPAC(3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](C)(O3)[C@@H]2C1=O
InChIInChI=1S/C19H19NO5/c1-4-24-13-6-5-11(10(2)21)9-12(13)20-17(22)15-14-7-8-19(3,25-14)16(15)18(20)23/h5-9,14-16H,4H2,1-3H3/t14-,15+,16-,19+/m0/s1
InChIKeyBGKPLIMRLZNFRS-CYJAXWMASA-N
MW341.36 g/mol
LogP2.12
Rot. Bonds4

About (3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 100811295) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID100811295
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](C)(O3)[C@@H]2C1=O
InChIInChI=1S/C19H19NO5/c1-4-24-13-6-5-11(10(2)21)9-12(13)20-17(22)15-14-7-8-19(3,25-14)16(15)18(20)23/h5-9,14-16H,4H2,1-3H3/t14-,15+,16-,19+/m0/s1
InChIKeyBGKPLIMRLZNFRS-CYJAXWMASA-N
XLogP2.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070471
[[(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
(3aR,4R,7S,7aR)-2-(5-acetyl-2-methoxyphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11881705
(3aR,4R,7R,7aS)-2-(4-acetylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 124763492
(3aR,4R,7S,7aR)-2-(4-acetylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 40559012
4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3241127
(1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104944
[[(3aR,4S,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 41032065
(15S,19S)-1-acetyl-17-(5-acetyl-2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1276009
4-[(3aR,4R,7S,7aR)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 124763380
4-[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 867788
(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 23310343

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 100811295) is (3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](C)(O3)[C@@H]2C1=O.
What is the InChIKey of (3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is BGKPLIMRLZNFRS-CYJAXWMASA-N. The full InChI is InChI=1S/C19H19NO5/c1-4-24-13-6-5-11(10(2)21)9-12(13)20-17(22)15-14-7-8-19(3,25-14)16(15)18(20)23/h5-9,14-16H,4H2,1-3H3/t14-,15+,16-,19+/m0/s1.
What are the key properties of (3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 341.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 100811295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).