2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione

C18H22N2O7 — CID 166323787

IUPAC2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1COC(CN2C[C@@H](O)C(O)[C@@H](O)C2)OC1
InChIInChI=1S/C18H22N2O7/c21-13-5-19(6-14(22)16(13)23)7-15-26-8-10(9-27-15)20-17(24)11-3-1-2-4-12(11)18(20)25/h1-4,10,13-16,21-23H,5-9H2/t10?,13-,14+,15?,16?
InChIKeyUHQBCORYVUFKAH-AORFDBMSSA-N
MW378.38 g/mol
LogP-1.58
Rot. Bonds3

About 2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione

2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione (PubChem CID 166323787) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione
PubChem CID166323787
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1COC(CN2C[C@@H](O)C(O)[C@@H](O)C2)OC1
InChIInChI=1S/C18H22N2O7/c21-13-5-19(6-14(22)16(13)23)7-15-26-8-10(9-27-15)20-17(24)11-3-1-2-4-12(11)18(20)25/h1-4,10,13-16,21-23H,5-9H2/t10?,13-,14+,15?,16?
InChIKeyUHQBCORYVUFKAH-AORFDBMSSA-N
XLogP-1.58
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione (CID 166323787) is 2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1COC(CN2C[C@@H](O)C(O)[C@@H](O)C2)OC1.
What is the InChIKey of 2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione?
The InChIKey is UHQBCORYVUFKAH-AORFDBMSSA-N. The full InChI is InChI=1S/C18H22N2O7/c21-13-5-19(6-14(22)16(13)23)7-15-26-8-10(9-27-15)20-17(24)11-3-1-2-4-12(11)18(20)25/h1-4,10,13-16,21-23H,5-9H2/t10?,13-,14+,15?,16?.
What are the key properties of 2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione?
2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione has a molecular weight of 378.38 g/mol, XLogP of -1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3R,5S)-3,4,5-trihydroxypiperidin-1-yl]methyl]-1,3-dioxan-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 166323787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).