4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide

C18H35NO6 — CID 130196068

IUPAC4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide
SMILESCCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C18H35NO6/c1-3-4-5-6-7-10-19-15(21)9-8-11-24-18-13(2)16(22)17(23)14(12-20)25-18/h13-14,16-18,20,22-23H,3-12H2,1-2H3,(H,19,21)
InChIKeyBWBIREFBNXVFOZ-UHFFFAOYSA-N
MW361.48 g/mol
LogP0.94
Rot. Bonds12

About 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide

4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide (PubChem CID 130196068) has the molecular formula C18H35NO6 and a molecular weight of 361.48 g/mol. Its IUPAC name is 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide.

Molecular Properties

Compound Name4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide
PubChem CID130196068
Molecular FormulaC18H35NO6
Molecular Weight361.48 g/mol
Exact Mass361.25
IUPAC Name4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide
SMILESCCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C18H35NO6/c1-3-4-5-6-7-10-19-15(21)9-8-11-24-18-13(2)16(22)17(23)14(12-20)25-18/h13-14,16-18,20,22-23H,3-12H2,1-2H3,(H,19,21)
InChIKeyBWBIREFBNXVFOZ-UHFFFAOYSA-N
XLogP0.94
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 121274349
6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-propan-2-yloxyhexyl)hexanamide
CID 121310105
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 161341969
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[3-[3-[2-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]ethoxy]propanoylamino]propyl]pentanamide;15-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-propoxypentadecane-3,9-dione
CID 167593831
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
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide
CID 158665105
N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 102322034
actinium;[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(pentanoylamino)propoxy]oxan-3-yl]azanide
CID 59894670
3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide
CID 170429823
(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide
CID 157057143

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide?
The IUPAC name of 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide (CID 130196068) is 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide.
What is the SMILES notation for 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide?
The canonical SMILES for 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide is CCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C.
What is the InChIKey of 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide?
The InChIKey is BWBIREFBNXVFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO6/c1-3-4-5-6-7-10-19-15(21)9-8-11-24-18-13(2)16(22)17(23)14(12-20)25-18/h13-14,16-18,20,22-23H,3-12H2,1-2H3,(H,19,21).
What are the key properties of 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide?
4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide has a molecular weight of 361.48 g/mol, XLogP of 0.94, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide is sourced from PubChem (CID 130196068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).