[(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate

C35H31Cl4NO9 — CID 10963726

About [(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate

[(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate (PubChem CID 10963726) has the molecular formula C35H31Cl4NO9 and a molecular weight of 751.44 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate
• PubChem CID: 10963726
• Molecular Formula: C35H31Cl4NO9
• Molecular Weight: 751.44 g/mol
• Exact Mass: 749.08
• IUPAC Name: [(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate
• SMILES: C=CCCC(=O)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
• InChI: InChI=1S/C35H31Cl4NO9/c1-3-4-15-23(42)49-35-30(40-33(43)24-25(34(40)44)27(37)29(39)28(38)26(24)36)32(46-17-21-13-9-6-10-14-21)31(47-19(2)41)22(48-35)18-45-16-20-11-7-5-8-12-20/h3,5-14,22,30-32,35H,1,4,15-18H2,2H3/t22-,30-,31-,32-,35+/m1/s1
• InChIKey: NXEFSBQAWDXUQO-PSOGITQGSA-N
• XLogP: 7.23
• TPSA: 117.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.44
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate?

The IUPAC name of [(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate (CID 10963726) is [(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate?

The canonical SMILES for [(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate is C=CCCC(=O)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.

What is the InChIKey of [(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate?

The InChIKey is NXEFSBQAWDXUQO-PSOGITQGSA-N. The full InChI is InChI=1S/C35H31Cl4NO9/c1-3-4-15-23(42)49-35-30(40-33(43)24-25(34(40)44)27(37)29(39)28(38)26(24)36)32(46-17-21-13-9-6-10-14-21)31(47-19(2)41)22(48-35)18-45-16-20-11-7-5-8-12-20/h3,5-14,22,30-32,35H,1,4,15-18H2,2H3/t22-,30-,31-,32-,35+/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate?

[(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate has a molecular weight of 751.44 g/mol, XLogP of 7.23, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl] pent-4-enoate is sourced from PubChem (CID 10963726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).