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

C16H31NO7 — CID 102322034

IUPACN-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
SMILESCCCCCCCCNC(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H31NO7/c1-2-3-4-5-6-7-8-17-12(19)10-23-16-15(22)14(21)13(20)11(9-18)24-16/h11,13-16,18,20-22H,2-10H2,1H3,(H,17,19)/t11-,13-,14+,15-,16+/m1/s1
InChIKeyXVQLVBBWHSMADW-JZYAIQKZSA-N
MW349.42 g/mol
LogP-0.72
Rot. Bonds11

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

N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide (PubChem CID 102322034) has the molecular formula C16H31NO7 and a molecular weight of 349.42 g/mol. Its IUPAC name is N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide.

Molecular Properties

Compound NameN-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
PubChem CID102322034
Molecular FormulaC16H31NO7
Molecular Weight349.42 g/mol
Exact Mass349.21
IUPAC NameN-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
SMILESCCCCCCCCNC(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H31NO7/c1-2-3-4-5-6-7-8-17-12(19)10-23-16-15(22)14(21)13(20)11(9-18)24-16/h11,13-16,18,20-22H,2-10H2,1H3,(H,17,19)/t11-,13-,14+,15-,16+/m1/s1
InChIKeyXVQLVBBWHSMADW-JZYAIQKZSA-N
XLogP-0.72
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
N-[2-[2-[2-[2-[2-oxo-2-[2-[2-[2-[2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentacosanamide
CID 71571685
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
4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide
CID 130196068
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 90664187
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 101334752
N-[(2S)-1-(hexylamino)-1-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]octadecanamide
CID 10461492
2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-N-heptylacetamide
CID 118408549
sodium;(2S,3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol;hydride
CID 173271818
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259

Frequently Asked Questions

What is the IUPAC name of N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
The IUPAC name of N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide (CID 102322034) is N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide.
What is the SMILES notation for N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
The canonical SMILES for N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide is CCCCCCCCNC(=O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
The InChIKey is XVQLVBBWHSMADW-JZYAIQKZSA-N. The full InChI is InChI=1S/C16H31NO7/c1-2-3-4-5-6-7-8-17-12(19)10-23-16-15(22)14(21)13(20)11(9-18)24-16/h11,13-16,18,20-22H,2-10H2,1H3,(H,17,19)/t11-,13-,14+,15-,16+/m1/s1.
What are the key properties of N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide has a molecular weight of 349.42 g/mol, XLogP of -0.72, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide is sourced from PubChem (CID 102322034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).