(3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C17H15NO5 — CID 98198635

IUPAC(3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C17H15NO5/c1-8(19)9-3-4-11(22-2)10(7-9)18-16(20)14-12-5-6-13(23-12)15(14)17(18)21/h3-7,12-15H,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKeyKONWAFWYYOOUOD-KBUPBQIOSA-N
MW313.31 g/mol
LogP1.34
Rot. Bonds3

About (3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98198635) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98198635
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C17H15NO5/c1-8(19)9-3-4-11(22-2)10(7-9)18-16(20)14-12-5-6-13(23-12)15(14)17(18)21/h3-7,12-15H,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKeyKONWAFWYYOOUOD-KBUPBQIOSA-N
XLogP1.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.34
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

(1R,2R,6R,7R,8S,10R)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100811624
(1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98070384
(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98198039
(3aR,4R,7S,7aR)-2-(5-acetyl-2-methoxyphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11881705
[[(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
methyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methoxybenzoate
CID 21071841
(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
(3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811295
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
(1R,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11893667
(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,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 98198635) is (3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1.
What is the InChIKey of (3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is KONWAFWYYOOUOD-KBUPBQIOSA-N. The full InChI is InChI=1S/C17H15NO5/c1-8(19)9-3-4-11(22-2)10(7-9)18-16(20)14-12-5-6-13(23-12)15(14)17(18)21/h3-7,12-15H,1-2H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 313.31 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98198635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).