[(3aR,4R,5R,6aS)-4-[(Z,1S)-1-benzoyloxyoct-2-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C29H32O6 — CID 139263610

About [(3aR,4R,5R,6aS)-4-[(Z,1S)-1-benzoyloxyoct-2-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(3aR,4R,5R,6aS)-4-[(Z,1S)-1-benzoyloxyoct-2-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 139263610) has the molecular formula C29H32O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(Z,1S)-1-benzoyloxyoct-2-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

• Compound Name: [(3aR,4R,5R,6aS)-4-[(Z,1S)-1-benzoyloxyoct-2-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
• PubChem CID: 139263610
• Molecular Formula: C29H32O6
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.22
• IUPAC Name: [(3aR,4R,5R,6aS)-4-[(Z,1S)-1-benzoyloxyoct-2-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
• SMILES: CCCCC/C=C\[C@H](OC(=O)c1ccccc1)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C29H32O6/c1-2-3-4-5-12-17-23(34-28(31)20-13-8-6-9-14-20)27-22-18-26(30)33-24(22)19-25(27)35-29(32)21-15-10-7-11-16-21/h6-17,22-25,27H,2-5,18-19H2,1H3/b17-12-/t22-,23-,24-,25+,27-/m0/s1
• InChIKey: TXXFEKWXJGTBHU-HKZOWXCSSA-N
• XLogP: 5.53
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3aR,4R,5R,6aS)-4-[(Z,1S)-1-benzoyloxyoct-2-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 139263610) is [(3aR,4R,5R,6aS)-4-[(Z,1S)-1-benzoyloxyoct-2-enyl]-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-[(Z,1S)-1-benzoyloxyoct-2-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?

The canonical SMILES for [(3aR,4R,5R,6aS)-4-[(Z,1S)-1-benzoyloxyoct-2-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is CCCCC/C=C\[C@H](OC(=O)c1ccccc1)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1.

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

The InChIKey is TXXFEKWXJGTBHU-HKZOWXCSSA-N. The full InChI is InChI=1S/C29H32O6/c1-2-3-4-5-12-17-23(34-28(31)20-13-8-6-9-14-20)27-22-18-26(30)33-24(22)19-25(27)35-29(32)21-15-10-7-11-16-21/h6-17,22-25,27H,2-5,18-19H2,1H3/b17-12-/t22-,23-,24-,25+,27-/m0/s1.

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

[(3aR,4R,5R,6aS)-4-[(Z,1S)-1-benzoyloxyoct-2-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 476.57 g/mol, XLogP of 5.53, 10 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-[(Z,1S)-1-benzoyloxyoct-2-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 139263610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).