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

C33H45NO7 — CID 23747454

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

6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (PubChem CID 23747454) has the molecular formula C33H45NO7 and a molecular weight of 567.72 g/mol. Its IUPAC name is 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-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)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
• PubChem CID: 23747454
• Molecular Formula: C33H45NO7
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.32
• IUPAC Name: 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
• SMILES: CCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12
• InChI: InChI=1S/C33H45NO7/c1-5-9-22(16-23-14-20(2)31(37)21(3)15-23)11-12-27-29-24(18-40-4)17-25-30(26(29)19-41-27)33(39)34(32(25)38)13-8-6-7-10-28(35)36/h14-16,25-27,30,37H,5-13,17-19H2,1-4H3,(H,35,36)/b22-16+/t25-,26+,27-,30-/m1/s1
• InChIKey: YIFZATKRFZMAMG-NDTZSLRLSA-N
• XLogP: 5.58
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-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)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (CID 23747454) is 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-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)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-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)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is CCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12.

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

The InChIKey is YIFZATKRFZMAMG-NDTZSLRLSA-N. The full InChI is InChI=1S/C33H45NO7/c1-5-9-22(16-23-14-20(2)31(37)21(3)15-23)11-12-27-29-24(18-40-4)17-25-30(26(29)19-41-27)33(39)34(32(25)38)13-8-6-7-10-28(35)36/h14-16,25-27,30,37H,5-13,17-19H2,1-4H3,(H,35,36)/b22-16+/t25-,26+,27-,30-/m1/s1.

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

6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid has a molecular weight of 567.72 g/mol, XLogP of 5.58, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is sourced from PubChem (CID 23747454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).