NP-MRD: Showing NP-Card for 4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate (NP0321429)

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Record Information

Version

2.0

Created at

2022-09-11 23:37:57 UTC

Updated at

2022-09-11 23:37:57 UTC

NP-MRD ID

NP0321429

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate

Description

4,6-Dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. 4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate is found in Siphonaria zelandica. 4,6-Dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231514372D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004231514372D          

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   -0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845   -1.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.2375    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 30  1  0  0  0  0
 26 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321429

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)C(C)C(OC(=O)C(C)C(O)C(C)C(=O)C(C)C1=C(C)C(=O)C(C)=C(CC)O1)C(C)C(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O8/c1-11-21(30)14(4)27(15(5)22(31)12-2)37-29(35)20(10)26(34)17(7)25(33)19(9)28-18(8)24(32)16(6)23(13-3)36-28/h14-15,17,19-20,26-27,34H,11-13H2,1-10H3

> <INCHI_KEY>
RYEAMXLZTCITDA-UHFFFAOYSA-N

> <FORMULA>
C29H44O8

> <MOLECULAR_WEIGHT>
520.663

> <EXACT_MASS>
520.303618377

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.76161637548594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
5.602197115000001

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.349548347532416

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.703672807736535

> <JCHEM_PKA_STRONGEST_BASIC>
-3.115043121607955

> <JCHEM_POLAR_SURFACE_AREA>
124.04000000000002

> <JCHEM_REFRACTIVITY>
142.49

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       7.494   5.692   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.264   4.358   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   4.358   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.574   5.692   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.574   3.025   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.114   3.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804   1.691   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.264   1.691   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.494   0.357   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.264  -0.976   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.954   0.357   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184   1.691   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -0.976   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.954  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.644  -0.976   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.874   0.357   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.644  -3.644   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.564  -0.976   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -3.644   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -4.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  -6.311   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  -7.645   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.976  -6.311   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.746  -4.977   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.286  -4.977   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.056  -3.644   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.976  -3.644   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.746  -7.645   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.574   0.357   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.114   0.357   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.804  -0.976   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.558  -1.882   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.574  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.114  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   30                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   21                                                       
CONECT   31   26                                                            
CONECT   32    7   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

View in JSmol

Synonyms

Value	Source
4,6-Dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoic acid	Generator

Chemical Formula

C₂₉H₄₄O₈

Average Mass

520.6630 Da

Monoisotopic Mass

520.30362 Da

IUPAC Name

4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate

Traditional Name

4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)C(C)C(OC(=O)C(C)C(O)C(C)C(=O)C(C)C1=C(C)C(=O)C(C)=C(CC)O1)C(C)C(=O)CC

InChI Identifier

InChI=1S/C29H44O8/c1-11-21(30)14(4)27(15(5)22(31)12-2)37-29(35)20(10)26(34)17(7)25(33)19(9)28-18(8)24(32)16(6)23(13-3)36-28/h14-15,17,19-20,26-27,34H,11-13H2,1-10H3

InChI Key

RYEAMXLZTCITDA-UHFFFAOYSA-N

Experimental Spectra

Not Available

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

Species Name	Source	Reference
Siphonaria zelandica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Fatty acid ester
Pyranone
Beta-hydroxy ketone
Fatty acyl
Hydroxy acid
Heteroaromatic compound
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	3.71	ALOGPS
logP	5.6	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	124.04 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	142.49 m³·mol⁻¹	ChemAxon
Polarizability	57.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

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-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate (NP0321429)

MOL for NP0321429 (4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D MOL for NP0321429 (4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D SDF for NP0321429 (4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D-SDF for NP0321429 (4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

PDB for NP0321429 (4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D PDB for NP0321429 (4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

SMILES for NP0321429 (4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

INCHI for NP0321429 (4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

Structure for NP0321429 (4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)

3D Structure for NP0321429 (4,6-dimethyl-3,7-dioxononan-5-yl 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,4-dimethyl-5-oxoheptanoate)