6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid

C31H41NO6 — CID 23890577

About 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid

6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (PubChem CID 23890577) has the molecular formula C31H41NO6 and a molecular weight of 523.67 g/mol. Its IUPAC name is 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
• PubChem CID: 23890577
• Molecular Formula: C31H41NO6
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.29
• IUPAC Name: 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
• SMILES: CCC/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=C(CC)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12
• InChI: InChI=1S/C31H41NO6/c1-3-10-20(17-22-11-7-8-12-25(22)33)14-15-26-28-21(4-2)18-23-29(24(28)19-38-26)31(37)32(30(23)36)16-9-5-6-13-27(34)35/h7-8,11-12,17,23-24,26,29,33H,3-6,9-10,13-16,18-19H2,1-2H3,(H,34,35)/b20-17+/t23-,24+,26-,29-/m1/s1
• InChIKey: RYYXWRJFSYYXPK-XIKZDXARSA-N
• XLogP: 5.73
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

The IUPAC name of 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (CID 23890577) is 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid.

What is the SMILES notation for 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

The canonical SMILES for 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is CCC/C(=C\c1ccccc1O)CC[C@H]1OC[C@H]2C1=C(CC)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12.

What is the InChIKey of 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

The InChIKey is RYYXWRJFSYYXPK-XIKZDXARSA-N. The full InChI is InChI=1S/C31H41NO6/c1-3-10-20(17-22-11-7-8-12-25(22)33)14-15-26-28-21(4-2)18-23-29(24(28)19-38-26)31(37)32(30(23)36)16-9-5-6-13-27(34)35/h7-8,11-12,17,23-24,26,29,33H,3-6,9-10,13-16,18-19H2,1-2H3,(H,34,35)/b20-17+/t23-,24+,26-,29-/m1/s1.

What are the key properties of 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?

6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid has a molecular weight of 523.67 g/mol, XLogP of 5.73, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is sourced from PubChem (CID 23890577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).