(2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C14H19NO8 — CID 135964409

IUPAC(2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cccc(/C=N/O[C@@H]2OC(CO)C(O)[C@H](O)C2O)c1O
InChIInChI=1S/C14H19NO8/c1-21-8-4-2-3-7(10(8)17)5-15-23-14-13(20)12(19)11(18)9(6-16)22-14/h2-5,9,11-14,16-20H,6H2,1H3/b15-5+/t9?,11?,12-,13?,14-/m0/s1
InChIKeyPUBKMQWDLGZHAJ-IJZPZGDQSA-N
MW329.31 g/mol
LogP-1.45
Rot. Bonds5

About (2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 135964409) has the molecular formula C14H19NO8 and a molecular weight of 329.31 g/mol. Its IUPAC name is (2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID135964409
Molecular FormulaC14H19NO8
Molecular Weight329.31 g/mol
Exact Mass329.11
IUPAC Name(2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cccc(/C=N/O[C@@H]2OC(CO)C(O)[C@H](O)C2O)c1O
InChIInChI=1S/C14H19NO8/c1-21-8-4-2-3-7(10(8)17)5-15-23-14-13(20)12(19)11(18)9(6-16)22-14/h2-5,9,11-14,16-20H,6H2,1H3/b15-5+/t9?,11?,12-,13?,14-/m0/s1
InChIKeyPUBKMQWDLGZHAJ-IJZPZGDQSA-N
XLogP-1.45
TPSA141.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-(2-hydroxyphenyl)methylideneamino]oxyoxane-3,4,5-triol
CID 177418519
(2R,3R,4R,5S,6R)-3-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 136715091
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
(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
(2R,3S,4R,5R,6S)-2-[[(6aS,11aS)-4-hydroxy-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162930691
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
2-(hydroxymethyl)-6-[(3-methoxy-2-pyridinyl)oxy]oxane-3,4,5-triol
CID 73084137
2-[(E)-hydroxyiminomethyl]-6-methoxyphenol
CID 135460299
2-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 177385575
1,4-dihydroxy-2-methoxy-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 73157249

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 135964409) is (2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cccc(/C=N/O[C@@H]2OC(CO)C(O)[C@H](O)C2O)c1O.
What is the InChIKey of (2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PUBKMQWDLGZHAJ-IJZPZGDQSA-N. The full InChI is InChI=1S/C14H19NO8/c1-21-8-4-2-3-7(10(8)17)5-15-23-14-13(20)12(19)11(18)9(6-16)22-14/h2-5,9,11-14,16-20H,6H2,1H3/b15-5+/t9?,11?,12-,13?,14-/m0/s1.
What are the key properties of (2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 329.31 g/mol, XLogP of -1.45, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 135964409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).