(3R,5aR,8aS,8bR)-7-cyclohexyl-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

C33H39NO5 — CID 23918818

About (3R,5aR,8aS,8bR)-7-cyclohexyl-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-cyclohexyl-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 23918818) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-cyclohexyl-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-cyclohexyl-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: 23918818
• Molecular Formula: C33H39NO5
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.28
• IUPAC Name: (3R,5aR,8aS,8bR)-7-cyclohexyl-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(C3CCCCC3)C(=O)[C@H]12
• InChI: InChI=1S/C33H39NO5/c1-2-20(16-21-13-14-28(36)25-11-7-6-10-24(21)25)12-15-29-30-22(18-35)17-26-31(27(30)19-39-29)33(38)34(32(26)37)23-8-4-3-5-9-23/h6-7,10-11,13-14,16,23,26-27,29,31,35-36H,2-5,8-9,12,15,17-19H2,1H3/b20-16+/t26-,27+,29-,31-/m1/s1
• InChIKey: LWCYTNUNGRADFH-XFFKIIEPSA-N
• XLogP: 5.76
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	5.76
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'}

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-cyclohexyl-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-cyclohexyl-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 23918818) is (3R,5aR,8aS,8bR)-7-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C3CCCCC3)C(=O)[C@H]12.

What is the InChIKey of (3R,5aR,8aS,8bR)-7-cyclohexyl-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 LWCYTNUNGRADFH-XFFKIIEPSA-N. The full InChI is InChI=1S/C33H39NO5/c1-2-20(16-21-13-14-28(36)25-11-7-6-10-24(21)25)12-15-29-30-22(18-35)17-26-31(27(30)19-39-29)33(38)34(32(26)37)23-8-4-3-5-9-23/h6-7,10-11,13-14,16,23,26-27,29,31,35-36H,2-5,8-9,12,15,17-19H2,1H3/b20-16+/t26-,27+,29-,31-/m1/s1.

What are the key properties of (3R,5aR,8aS,8bR)-7-cyclohexyl-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-cyclohexyl-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 529.68 g/mol, XLogP of 5.76, 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-[(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 23918818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).