N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

C16H31NO9 — CID 11783856

IUPACN-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
SMILESCOC(CNC(=O)CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC
InChIInChI=1S/C16H31NO9/c1-23-12(24-2)8-17-11(19)6-4-3-5-7-25-16-15(22)14(21)13(20)10(9-18)26-16/h10,12-16,18,20-22H,3-9H2,1-2H3,(H,17,19)/t10-,13-,14+,15-,16-/m1/s1
InChIKeyYKPXXSBMYAJEFD-LMXXTMHSSA-N
MW381.42 g/mol
LogP-1.90
Rot. Bonds12

About N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (PubChem CID 11783856) has the molecular formula C16H31NO9 and a molecular weight of 381.42 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
PubChem CID11783856
Molecular FormulaC16H31NO9
Molecular Weight381.42 g/mol
Exact Mass381.20
IUPAC NameN-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
SMILESCOC(CNC(=O)CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC
InChIInChI=1S/C16H31NO9/c1-23-12(24-2)8-17-11(19)6-4-3-5-7-25-16-15(22)14(21)13(20)10(9-18)26-16/h10,12-16,18,20-22H,3-9H2,1-2H3,(H,17,19)/t10-,13-,14+,15-,16-/m1/s1
InChIKeyYKPXXSBMYAJEFD-LMXXTMHSSA-N
XLogP-1.90
TPSA146.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 10664588
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
N-[(E,5R)-6-methoxy-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hept-2-enyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 163707808
methyl N-[6-oxo-6-[3-[2-[6-oxo-6-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]hexoxy]ethoxy]propylamino]hexyl]carbamate
CID 163450480
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821
16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
CID 102511617
6-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl]oxy-N-(methoxymethyl)hexanamide
CID 167670265
2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide
CID 177289168
N-[3-[3-[2-amino-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propoxy]propanoylamino]propyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 169075604
N-[(5R)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;tris(N-[6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide)
CID 161194150
N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide
CID 100939598
N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;N-[(5R)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;N-[6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 159616515

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (CID 11783856) is N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is COC(CNC(=O)CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The InChIKey is YKPXXSBMYAJEFD-LMXXTMHSSA-N. The full InChI is InChI=1S/C16H31NO9/c1-23-12(24-2)8-17-11(19)6-4-3-5-7-25-16-15(22)14(21)13(20)10(9-18)26-16/h10,12-16,18,20-22H,3-9H2,1-2H3,(H,17,19)/t10-,13-,14+,15-,16-/m1/s1.
What are the key properties of N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide has a molecular weight of 381.42 g/mol, XLogP of -1.90, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is sourced from PubChem (CID 11783856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).