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

C37H34N2O4 — CID 135744987

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

(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135744987) has the molecular formula C37H34N2O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 135744987
• Molecular Formula: C37H34N2O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.25
• IUPAC Name: (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CCC1=C2[C@@H](CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
• InChI: InChI=1S/C37H34N2O4/c1-2-23-21-29-35(37(42)39(36(29)41)26-10-4-3-5-11-26)30-22-43-33(34(23)30)18-16-25(31-14-8-9-19-38-31)20-24-15-17-32(40)28-13-7-6-12-27(24)28/h3-15,17,19-20,29-30,33,35,40H,2,16,18,21-22H2,1H3/b25-20-/t29-,30+,33-,35-/m1/s1
• InChIKey: UPDDOSUHIZOHQC-KFCKSFAESA-N
• XLogP: 7.19
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 135744987) is (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

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

The canonical SMILES for (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC1=C2[C@@H](CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1.

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

The InChIKey is UPDDOSUHIZOHQC-KFCKSFAESA-N. The full InChI is InChI=1S/C37H34N2O4/c1-2-23-21-29-35(37(42)39(36(29)41)26-10-4-3-5-11-26)30-22-43-33(34(23)30)18-16-25(31-14-8-9-19-38-31)20-24-15-17-32(40)28-13-7-6-12-27(24)28/h3-15,17,19-20,29-30,33,35,40H,2,16,18,21-22H2,1H3/b25-20-/t29-,30+,33-,35-/m1/s1.

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

(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 570.69 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135744987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).