4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione

C14H11Cl4NO8 — CID 91229053

IUPAC4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1[C@]1(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H11Cl4NO8/c15-5-3-4(6(16)8(18)7(5)17)12(24)19(11(3)23)14(26)10(22)9(21)2(1-20)27-13(14)25/h2,9-10,13,20-22,25-26H,1H2/t2-,9-,10+,13?,14-/m1/s1
InChIKeyWNEUBISEIQKSLS-CQEZFPAPSA-N
MW463.05 g/mol
LogP0.02
Rot. Bonds2

About 4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 91229053) has the molecular formula C14H11Cl4NO8 and a molecular weight of 463.05 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
PubChem CID91229053
Molecular FormulaC14H11Cl4NO8
Molecular Weight463.05 g/mol
Exact Mass460.92
IUPAC Name4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1[C@]1(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H11Cl4NO8/c15-5-3-4(6(16)8(18)7(5)17)12(24)19(11(3)23)14(26)10(22)9(21)2(1-20)27-13(14)25/h2,9-10,13,20-22,25-26H,1H2/t2-,9-,10+,13?,14-/m1/s1
InChIKeyWNEUBISEIQKSLS-CQEZFPAPSA-N
XLogP0.02
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.05
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione
CID 162411009
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
2-Deoxy-2-(tetrachlorophthalimido)-d-
CID 22728355
[(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
[(2R,3S,4R,5R)-3,4-diacetyloxy-6-bromooxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 69625095
[(2R,3S,4R,5R)-3,4-dihydroxy-6-methoxy-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 91016227

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 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) is 4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1[C@]1(O)C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The InChIKey is WNEUBISEIQKSLS-CQEZFPAPSA-N. The full InChI is InChI=1S/C14H11Cl4NO8/c15-5-3-4(6(16)8(18)7(5)17)12(24)19(11(3)23)14(26)10(22)9(21)2(1-20)27-13(14)25/h2,9-10,13,20-22,25-26H,1H2/t2-,9-,10+,13?,14-/m1/s1.
What are the key properties of 4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 463.05 g/mol, XLogP of 0.02, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 91229053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).