(3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione

C16H16N2O6 — CID 170927559

IUPAC(3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc4c(cc3C2=O)O[C@H](CO)CO4)C(=O)N1
InChIInChI=1S/C16H16N2O6/c19-6-9-7-23-12-3-8-5-18(11-1-2-14(20)17-15(11)21)16(22)10(8)4-13(12)24-9/h3-4,9,11,19H,1-2,5-7H2,(H,17,20,21)/t9-,11+/m1/s1
InChIKeyWJYQZAMMQVPGII-KOLCDFICSA-N
MW332.31 g/mol
LogP-0.42
Rot. Bonds2

About (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione

(3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione (PubChem CID 170927559) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione
PubChem CID170927559
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name(3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc4c(cc3C2=O)O[C@H](CO)CO4)C(=O)N1
InChIInChI=1S/C16H16N2O6/c19-6-9-7-23-12-3-8-5-18(11-1-2-14(20)17-15(11)21)16(22)10(8)4-13(12)24-9/h3-4,9,11,19H,1-2,5-7H2,(H,17,20,21)/t9-,11+/m1/s1
InChIKeyWJYQZAMMQVPGII-KOLCDFICSA-N
XLogP-0.42
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(3R)-3-methoxy-8-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione
CID 170927590
3-(8-oxo-2,3,4,6-tetrahydropyrrolo[3,4-g][1,4]benzoxazin-7-yl)piperidine-2,6-dione
CID 156805959
3-[2-(hydroxymethyl)-7-oxo-1,2,3,9-tetrahydropyrrolo[3,4-f][1,4]benzoxazin-8-yl]piperidine-2,6-dione
CID 174206150
3-(7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl)piperidine-2,6-dione
CID 169202856
3-(5-methyl-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl)piperidine-2,6-dione
CID 170728983
(3S)-3-(6-oxospiro[4,8-dihydro-3H-pyrano[3,2-f]isoindole-2,3'-azetidine]-7-yl)piperidine-2,6-dione
CID 170927699
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate
CID 171588190
(3S)-3-(6-oxospiro[4,8-dihydro-3H-pyrrolo[3,4-g][1,4]benzoxazine-2,3'-azetidine]-7-yl)piperidine-2,6-dione
CID 170927648
3-[5-(dimethylamino)-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155296849
(3S)-3-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
CID 164919945
2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde
CID 164920140

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione (CID 170927559) is (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc4c(cc3C2=O)O[C@H](CO)CO4)C(=O)N1.
What is the InChIKey of (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione?
The InChIKey is WJYQZAMMQVPGII-KOLCDFICSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-6-9-7-23-12-3-8-5-18(11-1-2-14(20)17-15(11)21)16(22)10(8)4-13(12)24-9/h3-4,9,11,19H,1-2,5-7H2,(H,17,20,21)/t9-,11+/m1/s1.
What are the key properties of (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione?
(3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione has a molecular weight of 332.31 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R)-3-(hydroxymethyl)-6-oxo-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170927559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).