[(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-4-yl] acetate

C28H27Cl4NO8 — CID 10651802

About [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-4-yl] acetate

[(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-4-yl] acetate (PubChem CID 10651802) has the molecular formula C28H27Cl4NO8 and a molecular weight of 647.34 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-4-yl] acetate
• PubChem CID: 10651802
• Molecular Formula: C28H27Cl4NO8
• Molecular Weight: 647.34 g/mol
• Exact Mass: 645.05
• IUPAC Name: [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-4-yl] acetate
• SMILES: C=CCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(C)=O)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
• InChI: InChI=1S/C28H27Cl4NO8/c1-3-4-8-11-39-28-23(33-26(36)17-18(27(33)37)20(30)22(32)21(31)19(17)29)25(40-14(2)34)24(35)16(41-28)13-38-12-15-9-6-5-7-10-15/h3,5-7,9-10,16,23-25,28,35H,1,4,8,11-13H2,2H3/t16-,23-,24-,25-,28-/m1/s1
• InChIKey: MYBHHIBKUORUDJ-KWHOMZPESA-N
• XLogP: 5.48
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.34
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-4-yl] acetate (CID 10651802) is [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-4-yl] acetate.

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

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

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

The InChIKey is MYBHHIBKUORUDJ-KWHOMZPESA-N. The full InChI is InChI=1S/C28H27Cl4NO8/c1-3-4-8-11-39-28-23(33-26(36)17-18(27(33)37)20(30)22(32)21(31)19(17)29)25(40-14(2)34)24(35)16(41-28)13-38-12-15-9-6-5-7-10-15/h3,5-7,9-10,16,23-25,28,35H,1,4,8,11-13H2,2H3/t16-,23-,24-,25-,28-/m1/s1.

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

[(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-4-yl] acetate has a molecular weight of 647.34 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-5-hydroxy-2-pent-4-enoxy-6-(phenylmethoxymethyl)-3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-4-yl] acetate is sourced from PubChem (CID 10651802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).