(3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione

C31H29NO4 — CID 100988259

About (3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione

(3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione (PubChem CID 100988259) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione
• PubChem CID: 100988259
• Molecular Formula: C31H29NO4
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.21
• IUPAC Name: (3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione
• SMILES: CO[C@@]1(C)C[C@@H](c2ccccc2)[C@H]2C(=C[C@@H](c3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)O1
• InChI: InChI=1S/C31H29NO4/c1-31(35-2)19-24(21-14-8-4-9-15-21)26-25(36-31)18-23(20-12-6-3-7-13-20)27-28(26)30(34)32(29(27)33)22-16-10-5-11-17-22/h3-18,23-24,26-28H,19H2,1-2H3/t23-,24-,26-,27+,28-,31+/m0/s1
• InChIKey: SEICUJBRUFWYTE-QKZKZHJJSA-N
• XLogP: 5.66
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione?

The IUPAC name of (3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione (CID 100988259) is (3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione.

What is the SMILES notation for (3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione?

The canonical SMILES for (3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione is CO[C@@]1(C)C[C@@H](c2ccccc2)[C@H]2C(=C[C@@H](c3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)O1.

What is the InChIKey of (3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione?

The InChIKey is SEICUJBRUFWYTE-QKZKZHJJSA-N. The full InChI is InChI=1S/C31H29NO4/c1-31(35-2)19-24(21-14-8-4-9-15-21)26-25(36-31)18-23(20-12-6-3-7-13-20)27-28(26)30(34)32(29(27)33)22-16-10-5-11-17-22/h3-18,23-24,26-28H,19H2,1-2H3/t23-,24-,26-,27+,28-,31+/m0/s1.

What are the key properties of (3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione?

(3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione has a molecular weight of 479.58 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,7R,9R,9aR,9bS)-7-methoxy-7-methyl-2,4,9-triphenyl-3a,4,8,9,9a,9b-hexahydropyrano[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 100988259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).