(3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione

C31H27NO5 — CID 126338072

IUPAC(3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
SMILESCOc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]32)cc1
InChIInChI=1S/C31H27NO5/c1-16-6-12-24(18(3)13-16)32-29(33)26-22(19-7-9-20(36-4)10-8-19)15-23-21-11-5-17(2)14-25(21)37-31(35)27(23)28(26)30(32)34/h5-15,22,26-28H,1-4H3/t22-,26-,27-,28-/m0/s1
InChIKeyFQXWVXXHVGYTOI-ACNFANBVSA-N
MW493.56 g/mol
LogP5.14
Rot. Bonds3

About (3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione

(3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione (PubChem CID 126338072) has the molecular formula C31H27NO5 and a molecular weight of 493.56 g/mol. Its IUPAC name is (3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione.

Molecular Properties

Compound Name(3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
PubChem CID126338072
Molecular FormulaC31H27NO5
Molecular Weight493.56 g/mol
Exact Mass493.19
IUPAC Name(3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
SMILESCOc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]32)cc1
InChIInChI=1S/C31H27NO5/c1-16-6-12-24(18(3)13-16)32-29(33)26-22(19-7-9-20(36-4)10-8-19)15-23-21-11-5-17(2)14-25(21)37-31(35)27(23)28(26)30(32)34/h5-15,22,26-28H,1-4H3/t22-,26-,27-,28-/m0/s1
InChIKeyFQXWVXXHVGYTOI-ACNFANBVSA-N
XLogP5.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
The IUPAC name of (3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione (CID 126338072) is (3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione.
What is the SMILES notation for (3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
The canonical SMILES for (3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione is COc1ccc([C@@H]2C=C3c4ccc(C)cc4OC(=O)[C@@H]3[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]32)cc1.
What is the InChIKey of (3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
The InChIKey is FQXWVXXHVGYTOI-ACNFANBVSA-N. The full InChI is InChI=1S/C31H27NO5/c1-16-6-12-24(18(3)13-16)32-29(33)26-22(19-7-9-20(36-4)10-8-19)15-23-21-11-5-17(2)14-25(21)37-31(35)27(23)28(26)30(32)34/h5-15,22,26-28H,1-4H3/t22-,26-,27-,28-/m0/s1.
What are the key properties of (3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
(3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione has a molecular weight of 493.56 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,11R,11aS)-2-(2,4-dimethylphenyl)-11-(4-methoxyphenyl)-7-methyl-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione is sourced from PubChem (CID 126338072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).