[(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate

C42H32ClFO7S — CID 71130873

About [(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate

[(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate (PubChem CID 71130873) has the molecular formula C42H32ClFO7S and a molecular weight of 735.23 g/mol. Its IUPAC name is [(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate
• PubChem CID: 71130873
• Molecular Formula: C42H32ClFO7S
• Molecular Weight: 735.23 g/mol
• Exact Mass: 734.15
• IUPAC Name: [(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate
• SMILES: O=C(OCC1OC(c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1F)c1ccccc1
• InChI: InChI=1S/C42H32ClFO7S/c43-33-21-20-30(22-31(33)24-32-23-29-18-10-11-19-35(29)52-32)37-39(51-42(47)28-16-8-3-9-17-28)38(50-41(46)27-14-6-2-7-15-27)36(44)34(49-37)25-48-40(45)26-12-4-1-5-13-26/h1-23,34,36-39H,24-25H2/t34?,36?,37?,38?,39-/m0/s1
• InChIKey: GCYTVLCFDRGEPS-XWCNRDLNSA-N
• XLogP: 9.23
• TPSA: 88.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.23
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate?

The IUPAC name of [(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate (CID 71130873) is [(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate.

What is the SMILES notation for [(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate?

The canonical SMILES for [(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate is O=C(OCC1OC(c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1F)c1ccccc1.

What is the InChIKey of [(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate?

The InChIKey is GCYTVLCFDRGEPS-XWCNRDLNSA-N. The full InChI is InChI=1S/C42H32ClFO7S/c43-33-21-20-30(22-31(33)24-32-23-29-18-10-11-19-35(29)52-32)37-39(51-42(47)28-16-8-3-9-17-28)38(50-41(46)27-14-6-2-7-15-27)36(44)34(49-37)25-48-40(45)26-12-4-1-5-13-26/h1-23,34,36-39H,24-25H2/t34?,36?,37?,38?,39-/m0/s1.

What are the key properties of [(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate?

[(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate has a molecular weight of 735.23 g/mol, XLogP of 9.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-fluorooxan-2-yl]methyl benzoate is sourced from PubChem (CID 71130873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).