NP-MRD: Showing NP-Card for n-Octyl β-D-glucopyranoside (NP0331765)

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Record Information

Version

1.0

Created at

2023-08-14 20:00:53 UTC

Updated at

2024-04-19 09:50:46 UTC

NP-MRD ID

NP0331765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-Octyl β-D-glucopyranoside

Description

Octyl beta-D-glucopyranoside, also known as beta-D-octyl glucoside or 1-O-N-octyl-b-D-glucopyranoside, belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. It was first documented in 2007 (PMID: 17917296). Octyl beta-D-glucopyranoside is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 18324857) (PMID: 20092314).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 48  0  0  0  0  0  0  0  0999 V2000
    5.5340   -0.9948   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169   -0.0788   -1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580    0.8168   -1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    0.2822   -1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -0.4700   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    0.3668    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -0.4578    1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -1.0189    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    0.0654    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.3215    0.7479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0639    0.1784   -0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -0.0016   -0.9493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9746    1.3359   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    1.9377   -2.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -0.7630   -0.0495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0862   -2.1375   -0.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -0.4373    1.3971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2143    0.2719    1.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    0.2925    1.6944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5099    0.0507    3.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870   -1.1373    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -1.9988   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -0.5613    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -0.6114   -2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    0.5869   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    1.5461   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    1.5043   -2.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    1.1706   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -0.3054   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -0.7233   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -1.4170   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    0.7844    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836    1.1911    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -1.2390    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    0.2384    2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -1.6415    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360   -1.7001    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -1.4150    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733   -0.5783   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    2.0438   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852    1.1337   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    2.9131   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031   -0.5320   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169   -2.2904   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -1.4181    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647   -0.3793    2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    1.3722    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    0.8022    3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 12  1  0
 12 13  1  0
 13 14  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 10 19  1  0
 19 20  1  0
 19 17  1  0
 17 45  1  1
 18 46  1  0
 15 43  1  6
 16 44  1  0
 12 39  1  6
 13 40  1  0
 13 41  1  0
 14 42  1  0
 10 38  1  6
  8 36  1  0
  8 37  1  0
  7 34  1  0
  7 35  1  0
  6 32  1  0
  6 33  1  0
  5 30  1  0
  5 31  1  0
  4 28  1  0
  4 29  1  0
  3 26  1  0
  3 27  1  0
  2 24  1  0
  2 25  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 19 47  1  1
 20 48  1  0
M  END


  Mrv0541 05041401022D          

 25 25  0  0  1  0            999 V2000
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8184    6.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006    6.8692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 19  8  1  0  0  0  0
 14 19  1  1  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 10 21  1  6  0  0  0
 11 22  1  1  0  0  0
 12 23  1  6  0  0  0
 13 24  1  1  0  0  0
 14 25  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0331765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCCCC)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1

> <INCHI_KEY>
HEGSGKPQLMEBJL-RKQHYHRCSA-N

> <FORMULA>
C14H28O6

> <MOLECULAR_WEIGHT>
292.3685

> <EXACT_MASS>
292.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.45564484307208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.8127609603333328

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256715324073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486903665

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
72.9522

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octyl glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   19                                                       
CONECT    9   10   15                                                       
CONECT   10    9   11   20   21                                             
CONECT   11   10   12   16   22                                             
CONECT   12   11   13   17   23                                             
CONECT   13   12   14   18   24                                             
CONECT   14   13   19   20   25                                             
CONECT   15    9                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19    8   14                                                       
CONECT   20   10   14                                                       
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Value	Source
1-O-N-Octyl-beta-D-glucopyranoside	ChEBI
1-O-Octyl-beta-D-glucopyranoside	ChEBI
1-Octyl-beta-D-glucopyranoside	ChEBI
beta-D-Octyl glucoside	ChEBI
beta-Octylglucoside	ChEBI
Oct beta-GLC	ChEBI
Octyl beta-D-glucose	ChEBI
Octyl-beta-D-glucoside	ChEBI
1-O-N-Octyl-b-D-glucopyranoside	Generator
1-O-N-Octyl-β-D-glucopyranoside	Generator
1-O-Octyl-b-D-glucopyranoside	Generator
1-O-Octyl-β-D-glucopyranoside	Generator
1-Octyl-b-D-glucopyranoside	Generator
1-Octyl-β-D-glucopyranoside	Generator
b-D-Octyl glucoside	Generator
Β-D-octyl glucoside	Generator
b-Octylglucoside	Generator
Β-octylglucoside	Generator
Oct b-GLC	Generator
Oct β-GLC	Generator
Octyl b-D-glucose	Generator
Octyl β-D-glucose	Generator
Octyl-b-D-glucoside	Generator
Octyl-β-D-glucoside	Generator
Octyl b-D-glucopyranoside	Generator
Octyl β-D-glucopyranoside	Generator
beta-Octylglucopyranoside	MeSH
Octyl glucoside	MeSH
N-Octyl-beta-D-glucopyranoside	MeSH
Octylglucopyranoside	MeSH
Octylglucoside	MeSH
Octyl-alpha-D-glucoside	MeSH
Octyl-D-glucoside, (alpha)-isomer	MeSH
beta-Octyl-D-glucoside	MeSH
Octyl Beta-D-glucoside	ChEMBL
Octyl b-D-glucoside	Generator
Octyl β-D-glucoside	Generator

Chemical Formula

C₁₄H₂₈O₆

Average Mass

292.3685 Da

Monoisotopic Mass

292.18859 Da

IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol

Traditional Name

octyl glucoside

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCCCC)[C@]1([H])O

InChI Identifier

InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1

InChI Key

HEGSGKPQLMEBJL-RKQHYHRCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Not Available	Not Available	2023-08-14	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	Not Available	Not Available	2023-08-14	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.13	ALOGPS
logP	0.81	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	72.95 m³·mol⁻¹	ChemAxon
Polarizability	32.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029424

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-7655

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62852

PDB ID

Not Available

ChEBI ID

41128

Good Scents ID

Not Available

References

General References

Nakamura S, Li X, Matsuda H, Ninomiya K, Morikawa T, Yamaguti K, Yoshikawa M: Bioactive constituents from Chinese natural medicines. XXVI. Chemical structures and hepatoprotective effects of constituents from roots of Rhodiola sachalinensis. Chem Pharm Bull (Tokyo). 2007 Oct;55(10):1505-11. doi: 10.1248/cpb.55.1505. [PubMed:17917296 ]
Bernat V, Ringard-Lefebvre C, Bas GL, Perly B, Djedaini-Pilard F, Lesieur S: Inclusion complex of n-octyl beta-D-glucopyranoside and alpha-cyclodextrin in aqueous solutions: thermodynamic and structural characterization. Langmuir. 2008 Apr 1;24(7):3140-9. doi: 10.1021/la7034906. Epub 2008 Mar 7. [PubMed:18324857 ]
Arlt B, Datta S, Sottmann T, Wiegand S: Soret effect of n-octyl beta-D-glucopyranoside (C8G1) in water around the critical micelle concentration. J Phys Chem B. 2010 Feb 18;114(6):2118-23. doi: 10.1021/jp907988r. [PubMed:20092314 ]

Showing NP-Card for n-Octyl β-D-glucopyranoside (NP0331765)

MOL for NP0331765 (n-Octyl β-D-glucopyranoside)

3D MOL for NP0331765 (n-Octyl β-D-glucopyranoside)

3D SDF for NP0331765 (n-Octyl β-D-glucopyranoside)

3D-SDF for NP0331765 (n-Octyl β-D-glucopyranoside)

PDB for NP0331765 (n-Octyl β-D-glucopyranoside)

3D PDB for NP0331765 (n-Octyl β-D-glucopyranoside)

SMILES for NP0331765 (n-Octyl β-D-glucopyranoside)

INCHI for NP0331765 (n-Octyl β-D-glucopyranoside)

Structure for NP0331765 (n-Octyl β-D-glucopyranoside)

3D Structure for NP0331765 (n-Octyl β-D-glucopyranoside)