NP-MRD: Showing NP-Card for methyl (2e)-3-(7-methoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoate (NP0286475)

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Record Information

Version

2.0

Created at

2022-09-09 15:04:10 UTC

Updated at

2022-09-09 15:04:11 UTC

NP-MRD ID

NP0286475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2e)-3-(7-methoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoate

Description

(E)-7-Methoxy-1,3-benzodioxole-5-propenoic acid methyl ester belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. methyl (2e)-3-(7-methoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoate is found in Peperomia tetraphylla. Based on a literature review very few articles have been published on (E)-7-Methoxy-1,3-benzodioxole-5-propenoic acid methyl ester.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092217042D          

 17 18  0  0  0  0            999 V2000
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   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  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)\C=C\C1=CC(OC)=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O5/c1-14-9-5-8(3-4-11(13)15-2)6-10-12(9)17-7-16-10/h3-6H,7H2,1-2H3/b4-3+

> <INCHI_KEY>
MWZHKQTXZWMJQO-ONEGZZNKSA-N

> <FORMULA>
C12H12O5

> <MOLECULAR_WEIGHT>
236.223

> <EXACT_MASS>
236.068473486

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.987961068379434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enoate

> <JCHEM_LOGP>
1.9808758513333329

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.537248233605415

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
60.05910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.925   8.233   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.259   5.923   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    7                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

View in JSmol

Synonyms

Value	Source
(e)-7-Methoxy-1,3-benzodioxole-5-propenoate methyl ester	Generator

Chemical Formula

C₁₂H₁₂O₅

Average Mass

236.2230 Da

Monoisotopic Mass

236.06847 Da

IUPAC Name

methyl (2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enoate

Traditional Name

methyl (2E)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)\C=C\C1=CC(OC)=C2OCOC2=C1

InChI Identifier

InChI=1S/C12H12O5/c1-14-9-5-8(3-4-11(13)15-2)6-10-12(9)17-7-16-10/h3-6H,7H2,1-2H3/b4-3+

InChI Key

MWZHKQTXZWMJQO-ONEGZZNKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Peperomia tetraphylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Benzodioxole
Anisole
Styrene
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	1.98	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	60.06 m³·mol⁻¹	ChemAxon
Polarizability	23.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

42166730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101675306

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2e)-3-(7-methoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoate (NP0286475)

MOL for NP0286475 (methyl (2e)-3-(7-methoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoate)

3D MOL for NP0286475 (methyl (2e)-3-(7-methoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoate)

3D SDF for NP0286475 (methyl (2e)-3-(7-methoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoate)

3D-SDF for NP0286475 (methyl (2e)-3-(7-methoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoate)

PDB for NP0286475 (methyl (2e)-3-(7-methoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoate)

3D PDB for NP0286475 (methyl (2e)-3-(7-methoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoate)

SMILES for NP0286475 (methyl (2e)-3-(7-methoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoate)

INCHI for NP0286475 (methyl (2e)-3-(7-methoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoate)

Structure for NP0286475 (methyl (2e)-3-(7-methoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoate)

3D Structure for NP0286475 (methyl (2e)-3-(7-methoxy-2h-1,3-benzodioxol-5-yl)prop-2-enoate)