[3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

C23H21Cl4NO9 — CID 85202240

About [3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

[3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 85202240) has the molecular formula C23H21Cl4NO9 and a molecular weight of 597.23 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• PubChem CID: 85202240
• Molecular Formula: C23H21Cl4NO9
• Molecular Weight: 597.23 g/mol
• Exact Mass: 595.00
• IUPAC Name: [3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• SMILES: C=CCC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
• InChI: InChI=1S/C23H21Cl4NO9/c1-5-6-11-19(28-22(32)13-14(23(28)33)16(25)18(27)17(26)15(13)24)21(36-10(4)31)20(35-9(3)30)12(37-11)7-34-8(2)29/h5,11-12,19-21H,1,6-7H2,2-4H3
• InChIKey: VEABMIBBTWDOEV-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 125.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.23
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 85202240) is [3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is C=CCC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.

What is the InChIKey of [3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The InChIKey is VEABMIBBTWDOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl4NO9/c1-5-6-11-19(28-22(32)13-14(23(28)33)16(25)18(27)17(26)15(13)24)21(36-10(4)31)20(35-9(3)30)12(37-11)7-34-8(2)29/h5,11-12,19-21H,1,6-7H2,2-4H3.

What are the key properties of [3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

[3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 597.23 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-6-prop-2-enyl-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 85202240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).