[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate

C40H31Cl4NO10 — CID 101132187

About [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate

[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate (PubChem CID 101132187) has the molecular formula C40H31Cl4NO10 and a molecular weight of 827.50 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate
• PubChem CID: 101132187
• Molecular Formula: C40H31Cl4NO10
• Molecular Weight: 827.50 g/mol
• Exact Mass: 825.07
• IUPAC Name: [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate
• SMILES: C=CCCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
• InChI: InChI=1S/C40H31Cl4NO10/c1-2-3-13-20-51-40-32(45-35(46)26-27(36(45)47)29(42)31(44)30(43)28(26)41)34(55-39(50)24-18-11-6-12-19-24)33(54-38(49)23-16-9-5-10-17-23)25(53-40)21-52-37(48)22-14-7-4-8-15-22/h2,4-12,14-19,25,32-34,40H,1,3,13,20-21H2/t25-,32-,33-,34-,40-/m1/s1
• InChIKey: DSPFQFWNHCBZNK-WUCYITIKSA-N
• XLogP: 8.28
• TPSA: 134.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.50
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate (CID 101132187) is [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate is C=CCCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate?

The InChIKey is DSPFQFWNHCBZNK-WUCYITIKSA-N. The full InChI is InChI=1S/C40H31Cl4NO10/c1-2-3-13-20-51-40-32(45-35(46)26-27(36(45)47)29(42)31(44)30(43)28(26)41)34(55-39(50)24-18-11-6-12-19-24)33(54-38(49)23-16-9-5-10-17-23)25(53-40)21-52-37(48)22-14-7-4-8-15-22/h2,4-12,14-19,25,32-34,40H,1,3,13,20-21H2/t25-,32-,33-,34-,40-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate?

[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate has a molecular weight of 827.50 g/mol, XLogP of 8.28, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-pent-4-enoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 101132187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).