NP-MRD: Showing NP-Card for {2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate (NP0209249)

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Record Information

Version

2.0

Created at

2022-09-05 06:34:50 UTC

Updated at

2022-09-05 06:34:50 UTC

NP-MRD ID

NP0209249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate

Description

{2-[4-Methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. {2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate is found in Perityle emoryi. Based on a literature review very few articles have been published on {2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.0840   -2.0060   -1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -0.7680   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    0.3313   -1.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -0.8429   -1.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355    0.2753   -2.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    1.3159   -0.9540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0158    0.8309    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    0.8061    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7877    0.3621    2.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -0.0829    3.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5616    4.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -0.0642    2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    0.3800    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    0.4083   -0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609   -0.0208    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693    0.1459   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -0.6649   -2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -0.3777   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    2.6222   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    2.4838   -1.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -2.8794   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -2.0051   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -2.1441    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    0.6467   -3.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0289   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141    1.1476    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861    0.3471    3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -0.1993    4.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -1.6586    4.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -0.1332    5.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -0.4068    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535    0.5696    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -1.0950    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    1.2111   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032   -1.2281   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -1.3927   -2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    0.0114   -3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   -1.1483   -0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -0.8147   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641    0.4646   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135    3.2288   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    2.9342   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 18  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
 12 10  1  0
 10 11  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  6
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6 19  1  0
 19 20  1  0
  7 13  1  0
 20  6  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 16 34  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 15 32  1  0
 15 33  1  0
 12 31  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
  9 27  1  0
  8 26  1  0
  5 24  1  0
  5 25  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
 19 41  1  0
 19 42  1  0
M  END


  Mrv1652309052208342D          

 20 21  0  0  0  0            999 V2000
    3.1641   -0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568   -0.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -1.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    0.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361    0.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    1.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -1.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -1.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 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  1  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)COC1=CC(C)=CC=C1C1(COC(C)=O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O4/c1-11(2)8-18-15-7-12(3)5-6-14(15)16(10-20-16)9-19-13(4)17/h5-7,11H,8-10H2,1-4H3

> <INCHI_KEY>
FBZJTDYUBDAZIH-UHFFFAOYSA-N

> <FORMULA>
C16H22O4

> <MOLECULAR_WEIGHT>
278.348

> <EXACT_MASS>
278.151809188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.537413385698642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate

> <JCHEM_LOGP>
3.012110090666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1586302032429225

> <JCHEM_POLAR_SURFACE_AREA>
48.06

> <JCHEM_REFRACTIVITY>
75.90830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       5.906  -1.066   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.459  -0.539   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.192   0.977   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.279  -1.529   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.832  -1.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.653  -1.992   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.527  -1.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.974  -1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.154  -0.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.887   0.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.066   1.967   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.439   1.504   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.260   0.514   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.187   1.041   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.455   2.557   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.275   3.547   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.172   3.021   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.543   5.064   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.423  -3.326   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.117  -3.326   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19   20                                             
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    6   20                                                       
CONECT   20   19    6                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

View in JSmol

Synonyms

Value	Source
{2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetic acid	Generator

Chemical Formula

C₁₆H₂₂O₄

Average Mass

278.3480 Da

Monoisotopic Mass

278.15181 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)COC1=CC(C)=CC=C1C1(COC(C)=O)CO1

InChI Identifier

InChI=1S/C16H22O4/c1-11(2)8-18-15-7-12(3)5-6-14(15)16(10-20-16)9-19-13(4)17/h5-7,11H,8-10H2,1-4H3

InChI Key

FBZJTDYUBDAZIH-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
Perityle emoryi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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

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

10260816

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14543612

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate (NP0209249)

MOL for NP0209249 ({2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate)

3D MOL for NP0209249 ({2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate)

3D SDF for NP0209249 ({2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate)

3D-SDF for NP0209249 ({2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate)

PDB for NP0209249 ({2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate)

3D PDB for NP0209249 ({2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate)

SMILES for NP0209249 ({2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate)

INCHI for NP0209249 ({2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate)

Structure for NP0209249 ({2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate)

3D Structure for NP0209249 ({2-[4-methyl-2-(2-methylpropoxy)phenyl]oxiran-2-yl}methyl acetate)