NP-MRD: Showing NP-Card for 2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate (NP0185630)

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Record Information

Version

2.0

Created at

2022-09-04 01:06:52 UTC

Updated at

2022-09-04 01:06:52 UTC

NP-MRD ID

NP0185630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate

Description

2-Hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl hexadec-15-enoate 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. 2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate is found in Platanus orientalis. Based on a literature review very few articles have been published on 2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl hexadec-15-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042203062D          

 48 49  0  0  0  0            999 V2000
   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  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
  7  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
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 30 48  1  0  0  0  0
 24 48  1  0  0  0  0
M  END

     RDKit          3D

126127  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309042203062D          

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M  END
> <DATABASE_ID>
NP0185630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCC1(C)CCC2=C(C)C(OC(=O)CCCCCCCCCCCCCC=C)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-45(6)37-35-41-40(5)43(38(3)39(4)44(41)48-45)47-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h8H,2,7,9-37H2,1,3-6H3

> <INCHI_KEY>
FHRXSHFHHAYWSV-UHFFFAOYSA-N

> <FORMULA>
C45H78O3

> <MOLECULAR_WEIGHT>
667.116

> <EXACT_MASS>
666.595096372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.13346366818139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl hexadec-15-enoate

> <JCHEM_LOGP>
17.06713276766667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.856978315721092

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
209.16679999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.337 -20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -20.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002 -20.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335 -20.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -22.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -20.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.853 -21.293   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.864 -23.007   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.380 -23.275   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.907 -24.722   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.423 -24.989   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.950 -26.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.467 -26.704   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.993 -28.151   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.510 -28.418   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.037 -29.865   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.553 -30.133   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.080 -31.580   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.597 -31.847   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.123 -33.294   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.640 -33.562   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.167 -35.009   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.683 -35.276   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.003 -22.330   0.000  0.00  0.00           O+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    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   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   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   48                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   19   27                                                  
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   48                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   30   24                                                       
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Value	Source
2-Hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl hexadec-15-enoic acid	Generator

Chemical Formula

C₄₅H₇₈O₃

Average Mass

667.1160 Da

Monoisotopic Mass

666.59510 Da

IUPAC Name

2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl hexadec-15-enoate

Traditional Name

2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC1(C)CCC2=C(C)C(OC(=O)CCCCCCCCCCCCCC=C)=C(C)C(C)=C2O1

InChI Identifier

InChI=1S/C45H78O3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-45(6)37-35-41-40(5)43(38(3)39(4)44(41)48-45)47-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h8H,2,7,9-37H2,1,3-6H3

InChI Key

FHRXSHFHHAYWSV-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
Platanus orientalis	LOTUS Database	35616633

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
Fatty acid ester
Fatty acyl
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	17.07	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	209.17 m³·mol⁻¹	ChemAxon
Polarizability	89.13 Å³	ChemAxon
Number of Rings	2	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

162850818

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate (NP0185630)

MOL for NP0185630 (2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate)

3D MOL for NP0185630 (2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate)

3D SDF for NP0185630 (2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate)

3D-SDF for NP0185630 (2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate)

PDB for NP0185630 (2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate)

3D PDB for NP0185630 (2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate)

SMILES for NP0185630 (2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate)

INCHI for NP0185630 (2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate)

Structure for NP0185630 (2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate)

3D Structure for NP0185630 (2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl hexadec-15-enoate)