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

C16H19NO6 — CID 161128246

IUPAC2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione
SMILESCCC1OC(OC)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H19NO6/c1-3-10-12(18)13(19)11(16(22-2)23-10)17-14(20)8-6-4-5-7-9(8)15(17)21/h4-7,10-13,16,18-19H,3H2,1-2H3/t10?,11-,12+,13+,16?/m0/s1
InChIKeyYRTWIHCMUWZKGT-MDHSGYCPSA-N
MW321.33 g/mol
LogP0.15
Rot. Bonds3

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

2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione (PubChem CID 161128246) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione
PubChem CID161128246
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione
SMILESCCC1OC(OC)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H19NO6/c1-3-10-12(18)13(19)11(16(22-2)23-10)17-14(20)8-6-4-5-7-9(8)15(17)21/h4-7,10-13,16,18-19H,3H2,1-2H3/t10?,11-,12+,13+,16?/m0/s1
InChIKeyYRTWIHCMUWZKGT-MDHSGYCPSA-N
XLogP0.15
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione (CID 161128246) is 2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione is CCC1OC(OC)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione?
The InChIKey is YRTWIHCMUWZKGT-MDHSGYCPSA-N. The full InChI is InChI=1S/C16H19NO6/c1-3-10-12(18)13(19)11(16(22-2)23-10)17-14(20)8-6-4-5-7-9(8)15(17)21/h4-7,10-13,16,18-19H,3H2,1-2H3/t10?,11-,12+,13+,16?/m0/s1.
What are the key properties of 2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione?
2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione has a molecular weight of 321.33 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 161128246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).