2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid

C35H57NO7 — CID 145340191

About 2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid

2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid (PubChem CID 145340191) has the molecular formula C35H57NO7 and a molecular weight of 603.84 g/mol. Its IUPAC name is 2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid
• PubChem CID: 145340191
• Molecular Formula: C35H57NO7
• Molecular Weight: 603.84 g/mol
• Exact Mass: 603.41
• IUPAC Name: 2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid
• SMILES: CC(C)(C)CC(C)(C(=O)OCCCCCCN1C(=O)C2C3C=CC(O3)C2C1=O)C(C)(C)C(C)(C)C(C)(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C35H57NO7/c1-30(2,3)21-34(11,32(7,8)33(9,10)35(12,28(39)40)31(4,5)6)29(41)42-20-16-14-13-15-19-36-26(37)24-22-17-18-23(43-22)25(24)27(36)38/h17-18,22-25H,13-16,19-21H2,1-12H3,(H,39,40)
• InChIKey: BFELAAQBPUYUAZ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.84
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
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 2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid?

The IUPAC name of 2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid (CID 145340191) is 2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid.

What is the SMILES notation for 2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid?

The canonical SMILES for 2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid is CC(C)(C)CC(C)(C(=O)OCCCCCCN1C(=O)C2C3C=CC(O3)C2C1=O)C(C)(C)C(C)(C)C(C)(C(=O)O)C(C)(C)C.

What is the InChIKey of 2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid?

The InChIKey is BFELAAQBPUYUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57NO7/c1-30(2,3)21-34(11,32(7,8)33(9,10)35(12,28(39)40)31(4,5)6)29(41)42-20-16-14-13-15-19-36-26(37)24-22-17-18-23(43-22)25(24)27(36)38/h17-18,22-25H,13-16,19-21H2,1-12H3,(H,39,40).

What are the key properties of 2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid?

2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid has a molecular weight of 603.84 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-[6-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)hexoxycarbonyl]-2,3,3,4,4,5,7,7-octamethyloctanoic acid is sourced from PubChem (CID 145340191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).