NP-MRD: Showing NP-Card for [4,6-diethyl-6-(2-ethylhexyl)-3h-1,2-dioxin-3-yl]acetic acid (NP0326812)

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Record Information

Version

1.0

Created at

2022-09-12 08:46:38 UTC

Updated at

2022-09-12 08:46:38 UTC

NP-MRD ID

NP0326812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[4,6-diethyl-6-(2-ethylhexyl)-3h-1,2-dioxin-3-yl]acetic acid

Description

Hatermadioxin B belongs to the class of organic compounds known as dialkyl peroxides. These are organic compounds containing a peroxide group substituted by two alkyl groups. Hatermadioxin B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004191515132D          

 22 22  0  0  0  0            999 V2000
    1.6590   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438   -3.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741   -4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919   -4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8222   -5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401   -6.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0704   -7.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276   -6.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -5.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -5.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(CC)CC1(CC)OOC(CC(O)=O)C(CC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h13-14,16H,5-12H2,1-4H3,(H,19,20)

> <INCHI_KEY>
CRQZQZVUKMYCRH-UHFFFAOYSA-N

> <FORMULA>
C18H32O4

> <MOLECULAR_WEIGHT>
312.45

> <EXACT_MASS>
312.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.675491115038355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4,6-diethyl-6-(2-ethylhexyl)-3,6-dihydro-1,2-dioxin-3-yl]acetic acid

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.379161717000001

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4568345160487475

> <JCHEM_PKA_STRONGEST_BASIC>
-4.870426415958417

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
87.4392

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4,6-diethyl-6-(2-ethylhexyl)-3H-1,2-dioxin-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       3.097  -4.609   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.430  -5.379   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.764  -4.609   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.098  -5.379   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.431  -4.609   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.431  -3.069   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.765  -2.299   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.765  -5.379   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.765  -6.919   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.249  -6.651   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.259  -7.831   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.282  -6.651   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.272  -7.831   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.745  -9.278   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.735 -10.458   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.208 -11.905   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.198 -13.085   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.691 -12.172   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.228  -9.546   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.238  -8.366   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.702 -10.993   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.185 -11.260   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   12   20                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19    9                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₂O₄

Average Mass

312.4500 Da

Monoisotopic Mass

312.23006 Da

IUPAC Name

2-[4,6-diethyl-6-(2-ethylhexyl)-3,6-dihydro-1,2-dioxin-3-yl]acetic acid

Traditional Name

[4,6-diethyl-6-(2-ethylhexyl)-3H-1,2-dioxin-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CCCCC(CC)CC1(CC)OOC(CC(O)=O)C(CC)=C1

InChI Identifier

InChI=1S/C18H32O4/c1-5-9-10-14(6-2)12-18(8-4)13-15(7-3)16(21-22-18)11-17(19)20/h13-14,16H,5-12H2,1-4H3,(H,19,20)

InChI Key

CRQZQZVUKMYCRH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl peroxides. These are organic compounds containing a peroxide group substituted by two alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxides

Sub Class

Organic peroxides

Direct Parent

Dialkyl peroxides

Alternative Parents

Substituents

Dialkyl peroxide
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5.28	ALOGPS
logP	5.38	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	87.44 m³·mol⁻¹	ChemAxon
Polarizability	36.68 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

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

9839778

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [4,6-diethyl-6-(2-ethylhexyl)-3h-1,2-dioxin-3-yl]acetic acid (NP0326812)

MOL for NP0326812 ([4,6-diethyl-6-(2-ethylhexyl)-3h-1,2-dioxin-3-yl]acetic acid)

3D MOL for NP0326812 ([4,6-diethyl-6-(2-ethylhexyl)-3h-1,2-dioxin-3-yl]acetic acid)

3D SDF for NP0326812 ([4,6-diethyl-6-(2-ethylhexyl)-3h-1,2-dioxin-3-yl]acetic acid)

3D-SDF for NP0326812 ([4,6-diethyl-6-(2-ethylhexyl)-3h-1,2-dioxin-3-yl]acetic acid)

PDB for NP0326812 ([4,6-diethyl-6-(2-ethylhexyl)-3h-1,2-dioxin-3-yl]acetic acid)

3D PDB for NP0326812 ([4,6-diethyl-6-(2-ethylhexyl)-3h-1,2-dioxin-3-yl]acetic acid)

SMILES for NP0326812 ([4,6-diethyl-6-(2-ethylhexyl)-3h-1,2-dioxin-3-yl]acetic acid)

INCHI for NP0326812 ([4,6-diethyl-6-(2-ethylhexyl)-3h-1,2-dioxin-3-yl]acetic acid)

Structure for NP0326812 ([4,6-diethyl-6-(2-ethylhexyl)-3h-1,2-dioxin-3-yl]acetic acid)

3D Structure for NP0326812 ([4,6-diethyl-6-(2-ethylhexyl)-3h-1,2-dioxin-3-yl]acetic acid)