(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C38H33N3O7 — CID 135569357

About (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135569357) has the molecular formula C38H33N3O7 and a molecular weight of 643.70 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 135569357
• Molecular Formula: C38H33N3O7
• Molecular Weight: 643.70 g/mol
• Exact Mass: 643.23
• IUPAC Name: (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: O=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccn4)OC[C@@H]32)C(=O)N1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C38H33N3O7/c42-29-15-12-24(13-16-29)19-25(33-11-4-5-18-39-33)14-17-34-35-26(22-47-30-9-2-1-3-10-30)20-31-36(32(35)23-48-34)38(44)40(37(31)43)27-7-6-8-28(21-27)41(45)46/h1-13,15-16,18-19,21,31-32,34,36,42H,14,17,20,22-23H2/b25-19-/t31-,32+,34-,36-/m1/s1
• InChIKey: FIDLFLISZINQMD-OYIUMUMASA-N
• XLogP: 6.62
• TPSA: 132.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.70
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 135569357) is (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

What is the SMILES notation for (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is O=C1[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccn4)OC[C@@H]32)C(=O)N1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The InChIKey is FIDLFLISZINQMD-OYIUMUMASA-N. The full InChI is InChI=1S/C38H33N3O7/c42-29-15-12-24(13-16-29)19-25(33-11-4-5-18-39-33)14-17-34-35-26(22-47-30-9-2-1-3-10-30)20-31-36(32(35)23-48-34)38(44)40(37(31)43)27-7-6-8-28(21-27)41(45)46/h1-13,15-16,18-19,21,31-32,34,36,42H,14,17,20,22-23H2/b25-19-/t31-,32+,34-,36-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 643.70 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135569357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).