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

C32H40O6 — CID 15003067

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

[(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 15003067) has the molecular formula C32H40O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
• PubChem CID: 15003067
• Molecular Formula: C32H40O6
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.28
• IUPAC Name: [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
• SMILES: CCCCCCCC1(CC[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2OC(=O)c2ccc(-c3ccccc3)cc2)OCCO1
• InChI: InChI=1S/C32H40O6/c1-2-3-4-5-9-17-32(35-19-20-36-32)18-16-26-27-21-30(33)37-29(27)22-28(26)38-31(34)25-14-12-24(13-15-25)23-10-7-6-8-11-23/h6-8,10-15,26-29H,2-5,9,16-22H2,1H3/t26-,27-,28-,29+/m1/s1
• InChIKey: XTDQUGHBBZIKTE-OLQMUTRHSA-N
• XLogP: 6.71
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	6.71
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-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?

The IUPAC name of [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 15003067) is [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

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

The canonical SMILES for [(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is CCCCCCCC1(CC[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2OC(=O)c2ccc(-c3ccccc3)cc2)OCCO1.

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

The InChIKey is XTDQUGHBBZIKTE-OLQMUTRHSA-N. The full InChI is InChI=1S/C32H40O6/c1-2-3-4-5-9-17-32(35-19-20-36-32)18-16-26-27-21-30(33)37-29(27)22-28(26)38-31(34)25-14-12-24(13-15-25)23-10-7-6-8-11-23/h6-8,10-15,26-29H,2-5,9,16-22H2,1H3/t26-,27-,28-,29+/m1/s1.

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

[(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 520.67 g/mol, XLogP of 6.71, 12 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-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 15003067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).