(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal

C14H21NO6 — CID 25224466

IUPAC(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal
SMILESCC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1O
InChIInChI=1S/C14H21NO6/c1-8(9-4-2-3-5-11(9)18)15-10(6-16)13(20)14(21)12(19)7-17/h2-6,8,10,12-15,17-21H,7H2,1H3/t8?,10-,12+,13+,14+/m0/s1
InChIKeyWBWZPDKTGGGGFG-SSMFCHLKSA-N
MW299.32 g/mol
LogP-1.31
Rot. Bonds8

About (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal

(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal (PubChem CID 25224466) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal.

Molecular Properties

Compound Name(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal
PubChem CID25224466
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal
SMILESCC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1O
InChIInChI=1S/C14H21NO6/c1-8(9-4-2-3-5-11(9)18)15-10(6-16)13(20)14(21)12(19)7-17/h2-6,8,10,12-15,17-21H,7H2,1H3/t8?,10-,12+,13+,14+/m0/s1
InChIKeyWBWZPDKTGGGGFG-SSMFCHLKSA-N
XLogP-1.31
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.32
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol
CID 96979742
2-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]phenol
CID 61240308
(2S,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanal
CID 89051975
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 124764485
2-[1-(2-hydroxyphenyl)ethylamino]propanoic acid
CID 61499506
2-methyl-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
CID 87815796
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(silylamino)hexanal
CID 173425363
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
benzyl N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
CID 71433377
(2R,3S,4R)-3,4,5-trihydroxy-2-methylpentanal
CID 121397580
N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 165412826

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal?
The IUPAC name of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal (CID 25224466) is (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal.
What is the SMILES notation for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal?
The canonical SMILES for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal is CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1O.
What is the InChIKey of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal?
The InChIKey is WBWZPDKTGGGGFG-SSMFCHLKSA-N. The full InChI is InChI=1S/C14H21NO6/c1-8(9-4-2-3-5-11(9)18)15-10(6-16)13(20)14(21)12(19)7-17/h2-6,8,10,12-15,17-21H,7H2,1H3/t8?,10-,12+,13+,14+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal?
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal has a molecular weight of 299.32 g/mol, XLogP of -1.31, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-[1-(2-hydroxyphenyl)ethylamino]hexanal is sourced from PubChem (CID 25224466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).