(3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C20H21NO5 — CID 98070471

IUPAC(3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(C)C=C[C@]2(C)O1
InChIInChI=1S/C20H21NO5/c1-5-25-14-7-6-12(11(2)22)10-13(14)21-17(23)15-16(18(21)24)20(4)9-8-19(15,3)26-20/h6-10,15-16H,5H2,1-4H3/t15-,16-,19+,20+/m1/s1
InChIKeyDMZFHWXMPCRDFN-YKCBXCCJSA-N
MW355.39 g/mol
LogP2.51
Rot. Bonds4

About (3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98070471) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98070471
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(C)C=C[C@]2(C)O1
InChIInChI=1S/C20H21NO5/c1-5-25-14-7-6-12(11(2)22)10-13(14)21-17(23)15-16(18(21)24)20(4)9-8-19(15,3)26-20/h6-10,15-16H,5H2,1-4H3/t15-,16-,19+,20+/m1/s1
InChIKeyDMZFHWXMPCRDFN-YKCBXCCJSA-N
XLogP2.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.51
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,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811295
[[(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
(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
4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3241127
(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
(3aR,4R,7S,7aR)-2-(5-acetyl-2-methoxyphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11881705
(3aS,4R,7R,7aS)-2-(4-acetylphenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98211796
(3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98198635
[[(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
1-[3-[[cyclopropylmethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 54880473
(5S)-3-[(5-acetyl-2-ethoxyphenyl)methyl]-5-cyclohexyl-5-methylimidazolidine-2,4-dione
CID 7043517
(1R,2S,6S,7R)-4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 99652708

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 98070471) is (3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@]1(C)C=C[C@]2(C)O1.
What is the InChIKey of (3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is DMZFHWXMPCRDFN-YKCBXCCJSA-N. The full InChI is InChI=1S/C20H21NO5/c1-5-25-14-7-6-12(11(2)22)10-13(14)21-17(23)15-16(18(21)24)20(4)9-8-19(15,3)26-20/h6-10,15-16H,5H2,1-4H3/t15-,16-,19+,20+/m1/s1.
What are the key properties of (3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 355.39 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98070471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).