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

C15H18N2O6 — CID 138634619

IUPAC2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione
SMILESCOC1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18N2O6/c1-22-15-10(12(19)11(18)9(6-16)23-15)17-13(20)7-4-2-3-5-8(7)14(17)21/h2-5,9-12,15,18-19H,6,16H2,1H3/t9-,10-,11-,12-,15?/m1/s1
InChIKeyTXNXQAKEASOINL-XPWNBWMWSA-N
MW322.32 g/mol
LogP-1.30
Rot. Bonds3

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

2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione (PubChem CID 138634619) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione
PubChem CID138634619
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione
SMILESCOC1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18N2O6/c1-22-15-10(12(19)11(18)9(6-16)23-15)17-13(20)7-4-2-3-5-8(7)14(17)21/h2-5,9-12,15,18-19H,6,16H2,1H3/t9-,10-,11-,12-,15?/m1/s1
InChIKeyTXNXQAKEASOINL-XPWNBWMWSA-N
XLogP-1.30
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 11045531
2-[(3S,4R,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione
CID 161128246
2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 11361963
2-[2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
CID 142450334
1-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl]-3,4-dimethylpyrrole-2,5-dione
CID 101446803
[(4R,5S)-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-methoxy-4-methyloxan-2-yl]methyl benzoate
CID 67519057
2-[(2S,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]isoindole-1,3-dione
CID 98049477
(4S,5S,6R)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol
CID 59109229
(2R,3R,4S,5S,6S)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol
CID 131089341
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10974110
[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-6-[(3R,5R,6R)-4-benzoyloxy-6-[(4R,5S)-4-benzoyloxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxyoxan-2-yl]methyl benzoate
CID 89201901
[(3S,5S,6S)-6-[(4R,5R)-2-(benzoyloxymethyl)-6-[(3S,5S,6S)-2-(benzoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-methyloxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-4-methyloxan-2-yl]methyl benzoate
CID 58036132

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione (CID 138634619) is 2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione is COC1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione?
The InChIKey is TXNXQAKEASOINL-XPWNBWMWSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-22-15-10(12(19)11(18)9(6-16)23-15)17-13(20)7-4-2-3-5-8(7)14(17)21/h2-5,9-12,15,18-19H,6,16H2,1H3/t9-,10-,11-,12-,15?/m1/s1.
What are the key properties of 2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione?
2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione has a molecular weight of 322.32 g/mol, XLogP of -1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,5S,6R)-6-(aminomethyl)-4,5-dihydroxy-2-methoxyoxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 138634619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).