(2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol

C13H16BrNO6 — CID 137279011

IUPAC(2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOC[C@H]1O[C@H](O)[C@H](/N=C/c2cc(Br)ccc2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16BrNO6/c14-7-1-2-8(17)6(3-7)4-15-10-12(19)11(18)9(5-16)21-13(10)20/h1-4,9-13,16-20H,5H2/b15-4+/t9-,10-,11-,12-,13+/m1/s1
InChIKeyZFFCDISLUXODOF-GQCRBPERSA-N
MW362.18 g/mol
LogP-0.63
Rot. Bonds3

About (2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol

(2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 137279011) has the molecular formula C13H16BrNO6 and a molecular weight of 362.18 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID137279011
Molecular FormulaC13H16BrNO6
Molecular Weight362.18 g/mol
Exact Mass361.02
IUPAC Name(2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESOC[C@H]1O[C@H](O)[C@H](/N=C/c2cc(Br)ccc2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H16BrNO6/c14-7-1-2-8(17)6(3-7)4-15-10-12(19)11(18)9(5-16)21-13(10)20/h1-4,9-13,16-20H,5H2/b15-4+/t9-,10-,11-,12-,13+/m1/s1
InChIKeyZFFCDISLUXODOF-GQCRBPERSA-N
XLogP-0.63
TPSA122.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-[(4-hydroxyphenyl)methylideneamino]oxane-2,4,5-triol
CID 932901
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2-methylphenyl)methylideneamino]oxane-2,4,5-triol
CID 71744985
(2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 136715091
7-hydroxy-4-methyl-8-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminomethyl]chromen-2-one
CID 136669458
(2R,3R,4R,5S,6R)-3-(furan-2-ylmethylideneamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 101262430
(2S,3R,4S,5S,6S)-3-[[4-(dimethylamino)phenyl]methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 11894642
4-bromo-2-[(4-hydroxycyclohexyl)iminomethyl]phenol
CID 135595528
2-hydroxybenzaldehyde;(3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 88523924
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol
CID 177418519
4-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminobutan-2-one
CID 90766738
4-bromo-2-[8-[(5-bromo-2-hydroxyphenyl)methylideneamino]octyliminomethyl]phenol
CID 139081919
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol (CID 137279011) is (2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol is OC[C@H]1O[C@H](O)[C@H](/N=C/c2cc(Br)ccc2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is ZFFCDISLUXODOF-GQCRBPERSA-N. The full InChI is InChI=1S/C13H16BrNO6/c14-7-1-2-8(17)6(3-7)4-15-10-12(19)11(18)9(5-16)21-13(10)20/h1-4,9-13,16-20H,5H2/b15-4+/t9-,10-,11-,12-,13+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol?
(2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 362.18 g/mol, XLogP of -0.63, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-3-[(5-bromo-2-hydroxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 137279011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).