NP-MRD: Showing NP-Card for 2,2-Dimethylhexanal (NP0046694)

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Record Information

Version

2.0

Created at

2022-03-17 20:11:20 UTC

Updated at

2022-03-17 20:11:20 UTC

NP-MRD ID

NP0046694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,2-Dimethylhexanal

Description

2,2-Dimethylhexanal is found in Agastache foeniculum.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221102D          

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M  END


  Mrv0541 02241221102D          

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 61 62  1  0  0  0  0
 53 62  1  0  0  0  0
 59 63  1  0  0  0  0
 58 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 57 68  1  0  0  0  0
 56 69  1  0  0  0  0
 53 70  1  0  0  0  0
 29 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CC(=O)\C=C\CC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1.CC(=O)OC1=C(C)C(C)=C2OC(C)(C\C=C\C(=O)CC(=O)\C=C\CC3(C)CCC4=C(C)C(OC(C)=O)=C(C)C(C)=C4O3)CCC2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O8.C20H26O4/c1-22-24(3)36-32(26(5)34(22)44-28(7)40)15-19-38(9,46-36)17-11-13-30(42)21-31(43)14-12-18-39(10)20-16-33-27(6)35(45-29(8)41)23(2)25(4)37(33)47-39;1-12(21)11-16(22)7-6-9-20(5)10-8-17-15(4)18(23)13(2)14(3)19(17)24-20/h11-14H,15-21H2,1-10H3;6-7,23H,8-11H2,1-5H3/b13-11+,14-12+;7-6+

> <INCHI_KEY>
STEBXSCCMKRNFN-NZCDHXEHSA-N

> <FORMULA>
C59H74O12

> <MOLECULAR_WEIGHT>
975.2117

> <EXACT_MASS>
974.518027832

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
72.15450371427073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl acetate

> <JCHEM_LOGP>
9.242725218999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.532009994506598

> <JCHEM_PKA_STRONGEST_BASIC>
-4.346356930492419

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
185.26160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM    3  C   UNK     0      -5.251  -1.751   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.918  -2.521   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.584  -1.751   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.584  -0.211   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.918   0.559   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.918   2.099   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.250   0.559   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.084  -0.211   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.084  -1.751   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.250  -2.521   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.900   1.095   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.439   1.041   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.255   2.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.794   2.293   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.610   3.599   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.517   0.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.056   0.880   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.872   2.186   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.779  -0.480   0.000  0.00  0.00           C+0
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HETATM   23  C   UNK     0      -3.918  -4.061   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.585  -2.521   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.525   1.664   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.845   0.158   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.309  -0.318   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.454   0.712   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.919   0.237   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.239  -1.270   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.094  -2.300   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.630  -1.824   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.485  -2.855   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.021  -2.379   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.700  -0.873   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.236  -0.397   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.876  -3.409   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.196  -4.916   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.661  -5.392   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.052  -5.946   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.805  -4.361   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.445   1.684   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.962   1.951   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.489   3.398   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.005   3.666   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      23.532   5.113   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      23.995   2.486   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.512   2.753   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      26.039   4.200   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      26.502   1.574   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.018   1.841   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.008   0.661   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.525   0.929   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      31.858   1.699   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      33.192   0.929   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.526   1.699   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.859   0.929   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.859  -0.611   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      34.526  -1.381   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.192  -0.611   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      31.858  -1.381   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      30.525  -0.611   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      34.526  -2.921   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      37.193  -1.381   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      38.527  -0.611   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      38.527   0.929   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      39.860  -1.381   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      37.193   1.699   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      34.526   3.239   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      29.998   2.376   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      20.413   0.609   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   13   22                                             
CONECT   11   10   12                                                       
CONECT   12   11    5                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   10                                                            
CONECT   23    4                                                            
CONECT   24    3                                                            
CONECT   25   26                                                            
CONECT   26   25   27   35                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   42   71                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   26   36                                                  
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   33                                                            
CONECT   42   29   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   62   70                                             
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   69                                                  
CONECT   57   56   58   68                                                  
CONECT   58   57   59   64                                                  
CONECT   59   58   60   63                                                  
CONECT   60   59   55   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   53                                                       
CONECT   63   59                                                            
CONECT   64   58   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   57                                                            
CONECT   69   56                                                            
CONECT   70   53                                                            
CONECT   71   29                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₉H₇₄O₁₂

Average Mass

975.2117 Da

Monoisotopic Mass

974.51803 Da

IUPAC Name

(5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl acetate

Traditional Name

(5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)CC(=O)\C=C\CC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1.CC(=O)OC1=C(C)C(C)=C2OC(C)(C\C=C\C(=O)CC(=O)\C=C\CC3(C)CCC4=C(C)C(OC(C)=O)=C(C)C(C)=C4O3)CCC2=C1C

InChI Identifier

InChI=1S/C39H48O8.C20H26O4/c1-22-24(3)36-32(26(5)34(22)44-28(7)40)15-19-38(9,46-36)17-11-13-30(42)21-31(43)14-12-18-39(10)20-16-33-27(6)35(45-29(8)41)23(2)25(4)37(33)47-39;1-12(21)11-16(22)7-6-9-20(5)10-8-17-15(4)18(23)13(2)14(3)19(17)24-20/h11-14H,15-21H2,1-10H3;6-7,23H,8-11H2,1-5H3/b13-11+,14-12+;7-6+

InChI Key

STEBXSCCMKRNFN-NZCDHXEHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agastache foeniculum	LOTUS Database	35616633
Glycine max	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Hibiscus sabbariffa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Alkyl aryl ether
1,3-diketone
Dicarboxylic acid or derivatives
Benzenoid
1,3-dicarbonyl compound
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Ketone
Ether
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

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	9.24	ChemAxon
pKa (Strongest Acidic)	9.53	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	185.26 m³·mol⁻¹	ChemAxon
Polarizability	72.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB005522

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9897871

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2,2-Dimethylhexanal (NP0046694)

MOL for NP0046694 (2,2-Dimethylhexanal)

3D MOL for NP0046694 (2,2-Dimethylhexanal)

3D SDF for NP0046694 (2,2-Dimethylhexanal)

3D-SDF for NP0046694 (2,2-Dimethylhexanal)

PDB for NP0046694 (2,2-Dimethylhexanal)

3D PDB for NP0046694 (2,2-Dimethylhexanal)

SMILES for NP0046694 (2,2-Dimethylhexanal)

INCHI for NP0046694 (2,2-Dimethylhexanal)

Structure for NP0046694 (2,2-Dimethylhexanal)

3D Structure for NP0046694 (2,2-Dimethylhexanal)