[(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate

C32H41NO5 — CID 143398430

About [(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate

[(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate (PubChem CID 143398430) has the molecular formula C32H41NO5 and a molecular weight of 519.68 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate.

Molecular Properties

• Compound Name: [(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate
• PubChem CID: 143398430
• Molecular Formula: C32H41NO5
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.30
• IUPAC Name: [(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate
• SMILES: CCc1cc(C(=O)c2c(CC(=O)O[C@H](C)CC)oc3c2C#CC/C=C\CC3)cc(C)c1OCCN(C)CC
• InChI: InChI=1S/C32H41NO5/c1-7-23(5)37-29(34)21-28-30(26-15-13-11-10-12-14-16-27(26)38-28)31(35)25-19-22(4)32(24(8-2)20-25)36-18-17-33(6)9-3/h10,12,19-20,23H,7-9,11,14,16-18,21H2,1-6H3/b12-10-/t23-/m1/s1
• InChIKey: OQUPJCZDZLJJFH-GCFNWXKCSA-N
• XLogP: 5.84
• TPSA: 68.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate?

The IUPAC name of [(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate (CID 143398430) is [(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate.

What is the SMILES notation for [(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate?

The canonical SMILES for [(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate is CCc1cc(C(=O)c2c(CC(=O)O[C@H](C)CC)oc3c2C#CC/C=C\CC3)cc(C)c1OCCN(C)CC.

What is the InChIKey of [(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate?

The InChIKey is OQUPJCZDZLJJFH-GCFNWXKCSA-N. The full InChI is InChI=1S/C32H41NO5/c1-7-23(5)37-29(34)21-28-30(26-15-13-11-10-12-14-16-27(26)38-28)31(35)25-19-22(4)32(24(8-2)20-25)36-18-17-33(6)9-3/h10,12,19-20,23H,7-9,11,14,16-18,21H2,1-6H3/b12-10-/t23-/m1/s1.

What are the key properties of [(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate?

[(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate has a molecular weight of 519.68 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-butan-2-yl] 2-[(7Z)-3-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]-5-methylbenzoyl]-4,5-didehydro-9,10-dihydro-6H-cyclonona[b]furan-2-yl]acetate is sourced from PubChem (CID 143398430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).