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

C22H19Cl4NO11 — CID 22728355

IUPAC[3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H19Cl4NO11/c1-6(28)34-5-10-18(35-7(2)29)19(36-8(3)30)17(22(38-10)37-9(4)31)27-20(32)11-12(21(27)33)14(24)16(26)15(25)13(11)23/h10,17-19,22H,5H2,1-4H3
InChIKeyPAJWAARTNUUTKR-UHFFFAOYSA-N
MW615.20 g/mol
LogP2.98
Rot. Bonds6

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

[3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 22728355) has the molecular formula C22H19Cl4NO11 and a molecular weight of 615.20 g/mol. Its IUPAC name is [3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
PubChem CID22728355
Molecular FormulaC22H19Cl4NO11
Molecular Weight615.20 g/mol
Exact Mass612.97
IUPAC Name[3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H19Cl4NO11/c1-6(28)34-5-10-18(35-7(2)29)19(36-8(3)30)17(22(38-10)37-9(4)31)27-20(32)11-12(21(27)33)14(24)16(26)15(25)13(11)23/h10,17-19,22H,5H2,1-4H3
InChIKeyPAJWAARTNUUTKR-UHFFFAOYSA-N
XLogP2.98
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.20
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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': 'phthalimide', 'substructure': 'N/A'}

Analyze [3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-fluoro-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 21771988
[(2R,3S,4R,5R)-3,4,6-Triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 11006612
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 11146961
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 10722486
2-Deoxy-2-(tetrachlorophthalimido)-D-glucopyranose 1,3,4,6-tetraacetate
CID 11104063
4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 91229053
4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione
CID 162411009
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-6-fluorooxan-2-yl]methyl acetate
CID 11386598
4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 10950617
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 21339711
[(2R,3S,4R,5R)-3,4-diacetyloxy-6-bromo-6-hydroxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 53713676
[(2R,3S,4R,5R,6R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 69416711

Frequently Asked Questions

What is the IUPAC name of [3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 22728355) is [3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The InChIKey is PAJWAARTNUUTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl4NO11/c1-6(28)34-5-10-18(35-7(2)29)19(36-8(3)30)17(22(38-10)37-9(4)31)27-20(32)11-12(21(27)33)14(24)16(26)15(25)13(11)23/h10,17-19,22H,5H2,1-4H3.
What are the key properties of [3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
[3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 615.20 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,6-triacetyloxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 22728355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).