(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C39H38N2O5 — CID 23918819

About (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23918819) has the molecular formula C39H38N2O5 and a molecular weight of 614.74 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

• Compound Name: (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• PubChem CID: 23918819
• Molecular Formula: C39H38N2O5
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.28
• IUPAC Name: (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
• SMILES: CC/C(=C\c1ccc(O)c2ccccc12)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]12
• InChI: InChI=1S/C39H38N2O5/c1-2-24(20-25-13-18-34(43)31-11-7-6-10-30(25)31)12-19-35-36-26(22-42)21-32-37(33(36)23-46-35)39(45)41(38(32)44)29-16-14-28(15-17-29)40-27-8-4-3-5-9-27/h3-11,13-18,20,32-33,35,37,40,42-43H,2,12,19,21-23H2,1H3/b24-20+/t32-,33+,35-,37-/m1/s1
• InChIKey: YUEMKJPNFRXFCW-OFBXTFPKSA-N
• XLogP: 7.38
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The IUPAC name of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23918819) is (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-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-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?

The canonical SMILES for (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC/C(=C\c1ccc(O)c2ccccc12)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]12.

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

The InChIKey is YUEMKJPNFRXFCW-OFBXTFPKSA-N. The full InChI is InChI=1S/C39H38N2O5/c1-2-24(20-25-13-18-34(43)31-11-7-6-10-30(25)31)12-19-35-36-26(22-42)21-32-37(33(36)23-46-35)39(45)41(38(32)44)29-16-14-28(15-17-29)40-27-8-4-3-5-9-27/h3-11,13-18,20,32-33,35,37,40,42-43H,2,12,19,21-23H2,1H3/b24-20+/t32-,33+,35-,37-/m1/s1.

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

(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 614.74 g/mol, XLogP of 7.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23918819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).