acetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol

C16H25NO8 — CID 159137546

IUPACacetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol
SMILESCC(=O)O.CO[C@@H]1[C@H](OC)[C@@H](O)[C@@](O)(c2ccc(N)cc2)O[C@@H]1CO
InChIInChI=1S/C14H21NO6.C2H4O2/c1-19-11-10(7-16)21-14(18,13(17)12(11)20-2)8-3-5-9(15)6-4-8;1-2(3)4/h3-6,10-13,16-18H,7,15H2,1-2H3;1H3,(H,3,4)/t10-,11+,12+,13-,14-;/m1./s1
InChIKeyROFCQAYXSZHNLX-YZODCAOUSA-N
MW359.38 g/mol
LogP-0.71
Rot. Bonds4

About acetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol

acetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol (PubChem CID 159137546) has the molecular formula C16H25NO8 and a molecular weight of 359.38 g/mol. Its IUPAC name is acetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol.

Molecular Properties

Compound Nameacetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol
PubChem CID159137546
Molecular FormulaC16H25NO8
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Nameacetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol
SMILESCC(=O)O.CO[C@@H]1[C@H](OC)[C@@H](O)[C@@](O)(c2ccc(N)cc2)O[C@@H]1CO
InChIInChI=1S/C14H21NO6.C2H4O2/c1-19-11-10(7-16)21-14(18,13(17)12(11)20-2)8-3-5-9(15)6-4-8;1-2(3)4/h3-6,10-13,16-18H,7,15H2,1-2H3;1H3,(H,3,4)/t10-,11+,12+,13-,14-;/m1./s1
InChIKeyROFCQAYXSZHNLX-YZODCAOUSA-N
XLogP-0.71
TPSA151.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol?
The IUPAC name of acetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol (CID 159137546) is acetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol.
What is the SMILES notation for acetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol?
The canonical SMILES for acetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol is CC(=O)O.CO[C@@H]1[C@H](OC)[C@@H](O)[C@@](O)(c2ccc(N)cc2)O[C@@H]1CO.
What is the InChIKey of acetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol?
The InChIKey is ROFCQAYXSZHNLX-YZODCAOUSA-N. The full InChI is InChI=1S/C14H21NO6.C2H4O2/c1-19-11-10(7-16)21-14(18,13(17)12(11)20-2)8-3-5-9(15)6-4-8;1-2(3)4/h3-6,10-13,16-18H,7,15H2,1-2H3;1H3,(H,3,4)/t10-,11+,12+,13-,14-;/m1./s1.
What are the key properties of acetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol?
acetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol has a molecular weight of 359.38 g/mol, XLogP of -0.71, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2R,3R,4R,5S,6R)-2-(4-aminophenyl)-6-(hydroxymethyl)-4,5-dimethoxyoxane-2,3-diol is sourced from PubChem (CID 159137546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).