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

C42H33ClO8S — CID 71130874

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

[(3R,5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 71130874) has the molecular formula C42H33ClO8S and a molecular weight of 733.24 g/mol. Its IUPAC name is [(3R,5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
• PubChem CID: 71130874
• Molecular Formula: C42H33ClO8S
• Molecular Weight: 733.24 g/mol
• Exact Mass: 732.16
• IUPAC Name: [(3R,5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
• SMILES: O=C(OCC1OC(c2ccc(Cl)c(Cc3cc4ccccc4s3)c2)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1
• InChI: InChI=1S/C42H33ClO8S/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/h1-23,34,36-39,44H,24-25H2/t34?,36-,37?,38?,39+/m1/s1
• InChIKey: XCGCETKIBXBXAT-ROIDQJFASA-N
• XLogP: 8.25
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.24
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate (CID 71130874) is [(3R,5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate.

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

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

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

The InChIKey is XCGCETKIBXBXAT-ROIDQJFASA-N. The full InChI is InChI=1S/C42H33ClO8S/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/h1-23,34,36-39,44H,24-25H2/t34?,36-,37?,38?,39+/m1/s1.

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

[(3R,5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 733.24 g/mol, XLogP of 8.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-6-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 71130874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).