(3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol

C13H19NO6 — CID 143888765

IUPAC(3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol
SMILESCc1ccc(NOC2OC(CO)[C@@H](O)C(O)[C@H]2O)cc1
InChIInChI=1S/C13H19NO6/c1-7-2-4-8(5-3-7)14-20-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9?,10-,11?,12-,13?/m1/s1
InChIKeyMBESYRUACIKTID-BOHLEWGESA-N
MW285.30 g/mol
LogP-0.86
Rot. Bonds4

About (3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol

(3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol (PubChem CID 143888765) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is (3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol
PubChem CID143888765
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name(3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol
SMILESCc1ccc(NOC2OC(CO)[C@@H](O)C(O)[C@H]2O)cc1
InChIInChI=1S/C13H19NO6/c1-7-2-4-8(5-3-7)14-20-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9?,10-,11?,12-,13?/m1/s1
InChIKeyMBESYRUACIKTID-BOHLEWGESA-N
XLogP-0.86
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(methylaminooxy)oxane-3,4,5-triol
CID 138645739
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] 4-methylbenzoate
CID 174674643
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-4-methylphenoxy)oxane-3,4,5-triol
CID 90127111
(3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methylphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58061940
2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]benzoic acid
CID 22819676
(3S,5R)-3,5,6-trihydroxy-1-(4-methylanilino)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 58709681
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-4-(4-methylanilino)oxane-2,3,5-triol
CID 171124323
(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
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol?
The IUPAC name of (3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol (CID 143888765) is (3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol.
What is the SMILES notation for (3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol?
The canonical SMILES for (3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol is Cc1ccc(NOC2OC(CO)[C@@H](O)C(O)[C@H]2O)cc1.
What is the InChIKey of (3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol?
The InChIKey is MBESYRUACIKTID-BOHLEWGESA-N. The full InChI is InChI=1S/C13H19NO6/c1-7-2-4-8(5-3-7)14-20-13-12(18)11(17)10(16)9(6-15)19-13/h2-5,9-18H,6H2,1H3/t9?,10-,11?,12-,13?/m1/s1.
What are the key properties of (3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol?
(3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol has a molecular weight of 285.30 g/mol, XLogP of -0.86, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-(hydroxymethyl)-6-(4-methylanilino)oxyoxane-3,4,5-triol is sourced from PubChem (CID 143888765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).