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

C15H13NO4 — CID 98198039

IUPAC(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C15H13NO4/c1-19-9-5-3-2-4-8(9)16-14(17)12-10-6-7-11(20-10)13(12)15(16)18/h2-7,10-13H,1H3/t10-,11-,12-,13+/m1/s1
InChIKeyVEKIGZBUNOPUNV-LPWJVIDDSA-N
MW271.27 g/mol
LogP1.14
Rot. Bonds2

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

(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98198039) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is (3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98198039
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C15H13NO4/c1-19-9-5-3-2-4-8(9)16-14(17)12-10-6-7-11(20-10)13(12)15(16)18/h2-7,10-13H,1H3/t10-,11-,12-,13+/m1/s1
InChIKeyVEKIGZBUNOPUNV-LPWJVIDDSA-N
XLogP1.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,7S,8S,9R,10S,14R)-5,12-bis(2-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124722645
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
(3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98198635
(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715203
4-(2-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2829122
(3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 6554099
(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 23310343
(3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 129427956
(3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98521435
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719
(3aR,3bR,9aS,9bS)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 1388990
(3aS,3bR,9aS,9bR)-2-(2-methoxyphenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 7345223

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 98198039) is (3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1.
What is the InChIKey of (3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is VEKIGZBUNOPUNV-LPWJVIDDSA-N. The full InChI is InChI=1S/C15H13NO4/c1-19-9-5-3-2-4-8(9)16-14(17)12-10-6-7-11(20-10)13(12)15(16)18/h2-7,10-13H,1H3/t10-,11-,12-,13+/m1/s1.
What are the key properties of (3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 271.27 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98198039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).