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

C29H33NO6 — CID 10719898

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

[(3aR,4R,5R,6aS)-2-oxo-4-[(Z,1S)-1-(phenylcarbamoyloxy)oct-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 10719898) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-2-oxo-4-[(Z,1S)-1-(phenylcarbamoyloxy)oct-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

• Compound Name: [(3aR,4R,5R,6aS)-2-oxo-4-[(Z,1S)-1-(phenylcarbamoyloxy)oct-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
• PubChem CID: 10719898
• Molecular Formula: C29H33NO6
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.23
• IUPAC Name: [(3aR,4R,5R,6aS)-2-oxo-4-[(Z,1S)-1-(phenylcarbamoyloxy)oct-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
• SMILES: CCCCC/C=C\[C@H](OC(=O)Nc1ccccc1)[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C29H33NO6/c1-2-3-4-5-12-17-23(36-29(33)30-21-15-10-7-11-16-21)27-22-18-26(31)34-24(22)19-25(27)35-28(32)20-13-8-6-9-14-20/h6-17,22-25,27H,2-5,18-19H2,1H3,(H,30,33)/b17-12-/t22-,23-,24-,25+,27-/m0/s1
• InChIKey: VNURCWZJQIYEFT-HKZOWXCSSA-N
• XLogP: 5.92
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
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)-2-oxo-4-[(Z,1S)-1-(phenylcarbamoyloxy)oct-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?

The IUPAC name of [(3aR,4R,5R,6aS)-2-oxo-4-[(Z,1S)-1-(phenylcarbamoyloxy)oct-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 10719898) is [(3aR,4R,5R,6aS)-2-oxo-4-[(Z,1S)-1-(phenylcarbamoyloxy)oct-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

What is the SMILES notation for [(3aR,4R,5R,6aS)-2-oxo-4-[(Z,1S)-1-(phenylcarbamoyloxy)oct-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?

The canonical SMILES for [(3aR,4R,5R,6aS)-2-oxo-4-[(Z,1S)-1-(phenylcarbamoyloxy)oct-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is CCCCC/C=C\[C@H](OC(=O)Nc1ccccc1)[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)-2-oxo-4-[(Z,1S)-1-(phenylcarbamoyloxy)oct-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?

The InChIKey is VNURCWZJQIYEFT-HKZOWXCSSA-N. The full InChI is InChI=1S/C29H33NO6/c1-2-3-4-5-12-17-23(36-29(33)30-21-15-10-7-11-16-21)27-22-18-26(31)34-24(22)19-25(27)35-28(32)20-13-8-6-9-14-20/h6-17,22-25,27H,2-5,18-19H2,1H3,(H,30,33)/b17-12-/t22-,23-,24-,25+,27-/m0/s1.

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

[(3aR,4R,5R,6aS)-2-oxo-4-[(Z,1S)-1-(phenylcarbamoyloxy)oct-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 491.58 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,5R,6aS)-2-oxo-4-[(Z,1S)-1-(phenylcarbamoyloxy)oct-2-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 10719898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).