(3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C37H39NO5 — CID 23890804

About (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23890804) has the molecular formula C37H39NO5 and a molecular weight of 577.72 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23890804
• Molecular Formula: C37H39NO5
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.28
• IUPAC Name: (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: O=C1[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(O)c5ccccc45)c4ccccc4)OC[C@@H]32)C(=O)N1C1CCCCC1
• InChI: InChI=1S/C37H39NO5/c39-21-26-20-30-35(37(42)38(36(30)41)27-11-5-2-6-12-27)31-22-43-33(34(26)31)18-16-24(23-9-3-1-4-10-23)19-25-15-17-32(40)29-14-8-7-13-28(25)29/h1,3-4,7-10,13-15,17,19,27,30-31,33,35,39-40H,2,5-6,11-12,16,18,20-22H2/b24-19-/t30-,31+,33-,35-/m1/s1
• InChIKey: YOEOIYFHGWIZRQ-IUUDILCESA-N
• XLogP: 6.51
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23890804) is (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

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

The canonical SMILES for (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is O=C1[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(O)c5ccccc45)c4ccccc4)OC[C@@H]32)C(=O)N1C1CCCCC1.

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

The InChIKey is YOEOIYFHGWIZRQ-IUUDILCESA-N. The full InChI is InChI=1S/C37H39NO5/c39-21-26-20-30-35(37(42)38(36(30)41)27-11-5-2-6-12-27)31-22-43-33(34(26)31)18-16-24(23-9-3-1-4-10-23)19-25-15-17-32(40)29-14-8-7-13-28(25)29/h1,3-4,7-10,13-15,17,19,27,30-31,33,35,39-40H,2,5-6,11-12,16,18,20-22H2/b24-19-/t30-,31+,33-,35-/m1/s1.

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

(3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 577.72 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23890804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).