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

C15H13Cl4NO7 — CID 10950617

IUPAC4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
SMILESCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C15H13Cl4NO7/c1-26-15-10(12(23)11(22)3(2-21)27-15)20-13(24)4-5(14(20)25)7(17)9(19)8(18)6(4)16/h3,10-12,15,21-23H,2H2,1H3/t3-,10-,11-,12-,15-/m1/s1
InChIKeyPUSVBHJQUZNFIW-YPLZTNBCSA-N
MW461.08 g/mol
LogP1.35
Rot. Bonds3

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

4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione (PubChem CID 10950617) has the molecular formula C15H13Cl4NO7 and a molecular weight of 461.08 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
PubChem CID10950617
Molecular FormulaC15H13Cl4NO7
Molecular Weight461.08 g/mol
Exact Mass458.94
IUPAC Name4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
SMILESCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C15H13Cl4NO7/c1-26-15-10(12(23)11(22)3(2-21)27-15)20-13(24)4-5(14(20)25)7(17)9(19)8(18)6(4)16/h3,10-12,15,21-23H,2H2,1H3/t3-,10-,11-,12-,15-/m1/s1
InChIKeyPUSVBHJQUZNFIW-YPLZTNBCSA-N
XLogP1.35
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.08
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 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) is 4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione is CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione?
The InChIKey is PUSVBHJQUZNFIW-YPLZTNBCSA-N. The full InChI is InChI=1S/C15H13Cl4NO7/c1-26-15-10(12(23)11(22)3(2-21)27-15)20-13(24)4-5(14(20)25)7(17)9(19)8(18)6(4)16/h3,10-12,15,21-23H,2H2,1H3/t3-,10-,11-,12-,15-/m1/s1.
What are the key properties of 4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione has a molecular weight of 461.08 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 10950617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).