(3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione

C30H22N2O8 — CID 126339348

IUPAC(3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
SMILESCc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]12
InChIInChI=1S/C30H22N2O8/c1-14-3-6-18-20-12-19(16-4-8-22-24(11-16)39-13-38-22)25-27(26(20)30(35)40-23(18)9-14)29(34)31(28(25)33)21-7-5-17(32(36)37)10-15(21)2/h3-12,19,25-27H,13H2,1-2H3/t19-,25-,26-,27-/m1/s1
InChIKeyILDSYQPSQHCAGJ-CEWWTIOHSA-N
MW538.51 g/mol
LogP4.46
Rot. Bonds3

About (3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione

(3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione (PubChem CID 126339348) has the molecular formula C30H22N2O8 and a molecular weight of 538.51 g/mol. Its IUPAC name is (3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione.

Molecular Properties

Compound Name(3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
PubChem CID126339348
Molecular FormulaC30H22N2O8
Molecular Weight538.51 g/mol
Exact Mass538.14
IUPAC Name(3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione
SMILESCc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]12
InChIInChI=1S/C30H22N2O8/c1-14-3-6-18-20-12-19(16-4-8-22-24(11-16)39-13-38-22)25-27(26(20)30(35)40-23(18)9-14)29(34)31(28(25)33)21-7-5-17(32(36)37)10-15(21)2/h3-12,19,25-27H,13H2,1-2H3/t19-,25-,26-,27-/m1/s1
InChIKeyILDSYQPSQHCAGJ-CEWWTIOHSA-N
XLogP4.46
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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 (3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
The IUPAC name of (3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione (CID 126339348) is (3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione.
What is the SMILES notation for (3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
The canonical SMILES for (3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione is Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]12.
What is the InChIKey of (3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
The InChIKey is ILDSYQPSQHCAGJ-CEWWTIOHSA-N. The full InChI is InChI=1S/C30H22N2O8/c1-14-3-6-18-20-12-19(16-4-8-22-24(11-16)39-13-38-22)25-27(26(20)30(35)40-23(18)9-14)29(34)31(28(25)33)21-7-5-17(32(36)37)10-15(21)2/h3-12,19,25-27H,13H2,1-2H3/t19-,25-,26-,27-/m1/s1.
What are the key properties of (3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione?
(3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione has a molecular weight of 538.51 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,11S,11aR)-11-(1,3-benzodioxol-5-yl)-7-methyl-2-(2-methyl-4-nitrophenyl)-3a,3b,11,11a-tetrahydrochromeno[3,4-e]isoindole-1,3,4-trione is sourced from PubChem (CID 126339348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).