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

C14H15NO7 — CID 15089237

IUPAC2-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C14H15NO7/c16-5-8-10(17)11(18)9(14(21)22-8)15-12(19)6-3-1-2-4-7(6)13(15)20/h1-4,8-11,14,16-18,21H,5H2/t8-,9-,10-,11-,14-/m1/s1
InChIKeyLWHWPIHFMAOQQQ-GOBQNSBTSA-N
MW309.27 g/mol
LogP-1.92
Rot. Bonds2

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

2-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 15089237) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
PubChem CID15089237
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Name2-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C14H15NO7/c16-5-8-10(17)11(18)9(14(21)22-8)15-12(19)6-3-1-2-4-7(6)13(15)20/h1-4,8-11,14,16-18,21H,5H2/t8-,9-,10-,11-,14-/m1/s1
InChIKeyLWHWPIHFMAOQQQ-GOBQNSBTSA-N
XLogP-1.92
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 15089237) is 2-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.
What is the InChIKey of 2-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The InChIKey is LWHWPIHFMAOQQQ-GOBQNSBTSA-N. The full InChI is InChI=1S/C14H15NO7/c16-5-8-10(17)11(18)9(14(21)22-8)15-12(19)6-3-1-2-4-7(6)13(15)20/h1-4,8-11,14,16-18,21H,5H2/t8-,9-,10-,11-,14-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
2-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 309.27 g/mol, XLogP of -1.92, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 15089237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).