2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione

C16H20N2O7 — CID 142450334

IUPAC2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESNCCOC1OC(CO)C(O)C(O)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H20N2O7/c17-5-6-24-16-11(13(21)12(20)10(7-19)25-16)18-14(22)8-3-1-2-4-9(8)15(18)23/h1-4,10-13,16,19-21H,5-7,17H2
InChIKeyRFFKLKBROOABJB-UHFFFAOYSA-N
MW352.34 g/mol
LogP-1.93
Rot. Bonds5

About 2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 142450334) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
PubChem CID142450334
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESNCCOC1OC(CO)C(O)C(O)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H20N2O7/c17-5-6-24-16-11(13(21)12(20)10(7-19)25-16)18-14(22)8-3-1-2-4-9(8)15(18)23/h1-4,10-13,16,19-21H,5-7,17H2
InChIKeyRFFKLKBROOABJB-UHFFFAOYSA-N
XLogP-1.93
TPSA142.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 5-1.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4R,5R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 140589424
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 11045531
2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 138634619
2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 161128246
(2S,3R,4S,5R,6R)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69399577
(2R,5S)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70977781
2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 98049477
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11361963
2-[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 68719276
2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylisoindole-1,3-dione
CID 87643321
6-(6-aminohexoxy)-2-(hydroxymethyl)-5-(4-naphthalen-1-yltriazol-1-yl)oxane-3,4-diol
CID 146620607

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 142450334) is 2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione is NCCOC1OC(CO)C(O)C(O)C1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
The InChIKey is RFFKLKBROOABJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7/c17-5-6-24-16-11(13(21)12(20)10(7-19)25-16)18-14(22)8-3-1-2-4-9(8)15(18)23/h1-4,10-13,16,19-21H,5-7,17H2.
What are the key properties of 2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione?
2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 352.34 g/mol, XLogP of -1.93, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 142450334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).