[(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

C31H26O5S — CID 67000519

About [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

[(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 67000519) has the molecular formula C31H26O5S and a molecular weight of 510.61 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

• Compound Name: [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
• PubChem CID: 67000519
• Molecular Formula: C31H26O5S
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.15
• IUPAC Name: [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
• SMILES: O=C1C[C@@H]2[C@@H](C=C[C@@H](O)c3cc4ccccc4s3)[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2O1
• InChI: InChI=1S/C31H26O5S/c32-25(29-16-22-8-4-5-9-28(22)37-29)15-14-23-24-17-30(33)35-27(24)18-26(23)36-31(34)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-16,23-27,32H,17-18H2/t23-,24-,25-,26-,27+/m1/s1
• InChIKey: RJZBEYWEIHMXKP-ACFIUOAZSA-N
• XLogP: 6.34
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 67000519) is [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-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-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?

The canonical SMILES for [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is O=C1C[C@@H]2[C@@H](C=C[C@@H](O)c3cc4ccccc4s3)[C@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2O1.

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

The InChIKey is RJZBEYWEIHMXKP-ACFIUOAZSA-N. The full InChI is InChI=1S/C31H26O5S/c32-25(29-16-22-8-4-5-9-28(22)37-29)15-14-23-24-17-30(33)35-27(24)18-26(23)36-31(34)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h1-16,23-27,32H,17-18H2/t23-,24-,25-,26-,27+/m1/s1.

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

[(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 510.61 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 67000519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).