[(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C27H38O6 — CID 71150829

About [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 71150829) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

• Compound Name: [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
• PubChem CID: 71150829
• Molecular Formula: C27H38O6
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.27
• IUPAC Name: [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
• SMILES: CCCCCCCC1(CC[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2OC(=O)c2ccccc2)OCCCO1
• InChI: InChI=1S/C27H38O6/c1-2-3-4-5-9-14-27(30-16-10-17-31-27)15-13-21-22-18-25(28)32-24(22)19-23(21)33-26(29)20-11-7-6-8-12-20/h6-8,11-12,21-24H,2-5,9-10,13-19H2,1H3/t21-,22-,23-,24+/m1/s1
• InChIKey: YFOGXUGZIUCXBI-YCAMKHIRSA-N
• XLogP: 5.44
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?

The IUPAC name of [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 71150829) is [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

What is the SMILES notation for [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?

The canonical SMILES for [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is CCCCCCCC1(CC[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2OC(=O)c2ccccc2)OCCCO1.

What is the InChIKey of [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?

The InChIKey is YFOGXUGZIUCXBI-YCAMKHIRSA-N. The full InChI is InChI=1S/C27H38O6/c1-2-3-4-5-9-14-27(30-16-10-17-31-27)15-13-21-22-18-25(28)32-24(22)19-23(21)33-26(29)20-11-7-6-8-12-20/h6-8,11-12,21-24H,2-5,9-10,13-19H2,1H3/t21-,22-,23-,24+/m1/s1.

What are the key properties of [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?

[(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 458.60 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 71150829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).