NP-MRD: Showing NP-Card for methyl (2e,3z,5e)-6-[(3s)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (NP0218001)

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Record Information

Version

2.0

Created at

2022-09-05 18:31:16 UTC

Updated at

2022-09-05 18:31:16 UTC

NP-MRD ID

NP0218001

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2e,3z,5e)-6-[(3s)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

Description

Methyl (2E,3Z,5E)-6-[(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. methyl (2e,3z,5e)-6-[(3s)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate is found in Favolaschia tonkinensis. Based on a literature review very few articles have been published on methyl (2E,3Z,5E)-6-[(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052220312D          

 34 35  0  0  1  0            999 V2000
   -3.6953    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4098    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8387    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -1.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052220312D          

 34 35  0  0  1  0            999 V2000
   -3.6953    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218001

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO\C=C(\C(=O)OC)/C(/C)=C(\OC)/C=C/C1=CC=C2OC[C@H](OCC=C(C)C)C(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O7/c1-18(2)13-14-32-25-17-33-23-12-10-20(15-24(23)34-27(25,4)5)9-11-22(30-7)19(3)21(16-29-6)26(28)31-8/h9-13,15-16,25H,14,17H2,1-8H3/b11-9+,21-16+,22-19-/t25-/m0/s1

> <INCHI_KEY>
FCKHMZCSAWCZBY-CAICOFCMSA-N

> <FORMULA>
C27H36O7

> <MOLECULAR_WEIGHT>
472.578

> <EXACT_MASS>
472.246103499

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.009059327318575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E,3Z,5E)-6-[(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

> <JCHEM_LOGP>
4.370739040666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9287684768961895

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
134.6505

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,3Z,5E)-6-[(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

> <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      -6.898   3.867   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.898   2.327   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.232   1.557   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.232   0.017   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.565  -0.753   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -10.899   0.017   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -9.565  -2.293   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.899  -3.063   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.898  -0.753   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.898  -2.293   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.564   0.017   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.231  -0.753   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.897   0.017   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.563  -0.753   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.563  -2.293   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.230  -3.063   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.104  -2.293   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.104  -0.753   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.230   0.017   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.308   0.207   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.810  -0.135   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.810   1.405   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.311   0.207   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.478  -1.523   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.018  -1.523   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.788  -2.856   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.328  -2.856   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.098  -4.190   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.638  -4.190   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.328  -5.524   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.810  -2.910   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.308  -3.253   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.564   1.557   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.231   2.327   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   24   32                                                       
CONECT   32   31   17                                                       
CONECT   33   11   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2E,3Z,5E)-6-[(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoic acid	Generator

Chemical Formula

C₂₇H₃₆O₇

Average Mass

472.5780 Da

Monoisotopic Mass

472.24610 Da

IUPAC Name

methyl (2E,3Z,5E)-6-[(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

Traditional Name

methyl (2E,3Z,5E)-6-[(3S)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

CAS Registry Number

Not Available

SMILES

CO\C=C(\C(=O)OC)/C(/C)=C(\OC)/C=C/C1=CC=C2OC[C@H](OCC=C(C)C)C(C)(C)OC2=C1

InChI Identifier

InChI=1S/C27H36O7/c1-18(2)13-14-32-25-17-33-23-12-10-20(15-24(23)34-27(25,4)5)9-11-22(30-7)19(3)21(16-29-6)26(28)31-8/h9-13,15-16,25H,14,17H2,1-8H3/b11-9+,21-16+,22-19-/t25-/m0/s1

InChI Key

FCKHMZCSAWCZBY-CAICOFCMSA-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
Favolaschia tonkinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Methyl ester
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
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	4.37	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	134.65 m³·mol⁻¹	ChemAxon
Polarizability	53.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

101516516

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,3z,5e)-6-[(3s)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (NP0218001)

MOL for NP0218001 (methyl (2e,3z,5e)-6-[(3s)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D MOL for NP0218001 (methyl (2e,3z,5e)-6-[(3s)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D SDF for NP0218001 (methyl (2e,3z,5e)-6-[(3s)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D-SDF for NP0218001 (methyl (2e,3z,5e)-6-[(3s)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

PDB for NP0218001 (methyl (2e,3z,5e)-6-[(3s)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D PDB for NP0218001 (methyl (2e,3z,5e)-6-[(3s)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

SMILES for NP0218001 (methyl (2e,3z,5e)-6-[(3s)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

INCHI for NP0218001 (methyl (2e,3z,5e)-6-[(3s)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

Structure for NP0218001 (methyl (2e,3z,5e)-6-[(3s)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D Structure for NP0218001 (methyl (2e,3z,5e)-6-[(3s)-4,4-dimethyl-3-[(3-methylbut-2-en-1-yl)oxy]-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)