tris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione

C89H83N3O16 — CID 161165323

IUPACtris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
SMILESC1=CC2C3C=CC(C3)C2C1.C1=CC2CC1c1ccccc12.C1=CC2OC1c1ccccc12.CN1C(=O)C2C3C=CC(O3)C2C1=O.CN1C(=O)C2C3C=CC(O3)C2C1=O.CN1C(=O)C2C3C=CC(O3)C2C1=O.Cc1ccc2c(c1)C1C=CC2O1.O=C1C=CC(=O)C2=C1C1C=CC2C1.O=C1CC(=O)C2C3C=CC(O3)C12
InChIInChI=1S/C11H8O2.C11H10O.C11H10.C10H8O.C10H12.3C9H9NO3.C9H8O3/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11;1-7-2-3-8-9(6-7)11-5-4-10(8)12-11;1-2-4-11-9-6-5-8(7-9)10(11)3-1;1-2-4-8-7(3-1)9-5-6-10(8)11-9;1-2-9-7-4-5-8(6-7)10(9)3-1;3*1-10-8(11)6-4-2-3-5(13-4)7(6)9(10)12;10-4-3-5(11)9-7-2-1-6(12-7)8(4)9/h1-4,6-7H,5H2;2-6,10-11H,1H3;1-6,8-9H,7H2;1-6,9-10H;1-2,4-5,7-10H,3,6H2;3*2-7H,1H3;1-2,6-9H,3H2
InChIKeyUQLLKNCVGHKDEX-UHFFFAOYSA-N
MW1450.65 g/mol
LogP10.22
Rot. Bonds

About tris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione

tris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione (PubChem CID 161165323) has the molecular formula C89H83N3O16 and a molecular weight of 1450.65 g/mol. Its IUPAC name is tris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione.

Molecular Properties

Compound Nametris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
PubChem CID161165323
Molecular FormulaC89H83N3O16
Molecular Weight1450.65 g/mol
Exact Mass1449.58
IUPAC Nametris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
SMILESC1=CC2C3C=CC(C3)C2C1.C1=CC2CC1c1ccccc12.C1=CC2OC1c1ccccc12.CN1C(=O)C2C3C=CC(O3)C2C1=O.CN1C(=O)C2C3C=CC(O3)C2C1=O.CN1C(=O)C2C3C=CC(O3)C2C1=O.Cc1ccc2c(c1)C1C=CC2O1.O=C1C=CC(=O)C2=C1C1C=CC2C1.O=C1CC(=O)C2C3C=CC(O3)C12
InChIInChI=1S/C11H8O2.C11H10O.C11H10.C10H8O.C10H12.3C9H9NO3.C9H8O3/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11;1-7-2-3-8-9(6-7)11-5-4-10(8)12-11;1-2-4-11-9-6-5-8(7-9)10(11)3-1;1-2-4-8-7(3-1)9-5-6-10(8)11-9;1-2-9-7-4-5-8(6-7)10(9)3-1;3*1-10-8(11)6-4-2-3-5(13-4)7(6)9(10)12;10-4-3-5(11)9-7-2-1-6(12-7)8(4)9/h1-4,6-7H,5H2;2-6,10-11H,1H3;1-6,8-9H,7H2;1-6,9-10H;1-2,4-5,7-10H,3,6H2;3*2-7H,1H3;1-2,6-9H,3H2
InChIKeyUQLLKNCVGHKDEX-UHFFFAOYSA-N
XLogP10.22
TPSA235.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.65
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione?
The IUPAC name of tris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione (CID 161165323) is tris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione.
What is the SMILES notation for tris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione?
The canonical SMILES for tris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione is C1=CC2C3C=CC(C3)C2C1.C1=CC2CC1c1ccccc12.C1=CC2OC1c1ccccc12.CN1C(=O)C2C3C=CC(O3)C2C1=O.CN1C(=O)C2C3C=CC(O3)C2C1=O.CN1C(=O)C2C3C=CC(O3)C2C1=O.Cc1ccc2c(c1)C1C=CC2O1.O=C1C=CC(=O)C2=C1C1C=CC2C1.O=C1CC(=O)C2C3C=CC(O3)C12.
What is the InChIKey of tris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione?
The InChIKey is UQLLKNCVGHKDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2.C11H10O.C11H10.C10H8O.C10H12.3C9H9NO3.C9H8O3/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11;1-7-2-3-8-9(6-7)11-5-4-10(8)12-11;1-2-4-11-9-6-5-8(7-9)10(11)3-1;1-2-4-8-7(3-1)9-5-6-10(8)11-9;1-2-9-7-4-5-8(6-7)10(9)3-1;3*1-10-8(11)6-4-2-3-5(13-4)7(6)9(10)12;10-4-3-5(11)9-7-2-1-6(12-7)8(4)9/h1-4,6-7H,5H2;2-6,10-11H,1H3;1-6,8-9H,7H2;1-6,9-10H;1-2,4-5,7-10H,3,6H2;3*2-7H,1H3;1-2,6-9H,3H2.
What are the key properties of tris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione?
tris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione has a molecular weight of 1450.65 g/mol, XLogP of 10.22, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione);4-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene;10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[5.2.1.02,6]deca-3,8-diene;tricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene;tricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione is sourced from PubChem (CID 161165323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).