NP-MRD: Showing NP-Card for methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (NP0328991)

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Record Information

Version

2.0

Created at

2022-09-12 12:56:38 UTC

Updated at

2022-09-12 12:56:38 UTC

NP-MRD ID

NP0328991

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

Description

Methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-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 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate is found in Favolaschia pustulosa. Based on a literature review very few articles have been published on methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122214562D          

 35 37  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122214562D          

 35 37  0  0  0  0            999 V2000
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC=C(C(=O)OC)C(C)=C(OC)C=CC1=CC=C2OCC3(OC(OC3(C)C)C=C(C)C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O8/c1-17(2)13-24-34-26(4,5)27(35-24)16-32-22-12-10-19(14-23(22)33-27)9-11-21(30-7)18(3)20(15-29-6)25(28)31-8/h9-15,24H,16H2,1-8H3

> <INCHI_KEY>
JKVRZMBIOMAYJR-UHFFFAOYSA-N

> <FORMULA>
C27H34O8

> <MOLECULAR_WEIGHT>
486.561

> <EXACT_MASS>
486.225368055

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.55900232975154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

> <JCHEM_LOGP>
4.978534629666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.936410211822903

> <JCHEM_POLAR_SURFACE_AREA>
81.68000000000002

> <JCHEM_REFRACTIVITY>
133.63760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      14.218  -4.070   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.630  -2.586   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.550  -1.487   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.962  -0.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.453   0.382   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.532  -0.717   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      15.865   1.866   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.356   2.251   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.883   1.095   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.295   2.579   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.392   0.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.313   1.808   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.822   1.423   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.742   2.521   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.154   4.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.075   5.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.584   4.719   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.172   3.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.251   2.136   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.681   2.849   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.602   3.948   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.014   5.432   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.505   5.817   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.037   2.515   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.500   2.609   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.479   1.421   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.998   1.676   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.978   0.487   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.537   3.118   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.115   4.100   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.414   4.928   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.741   6.313   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.251   6.220   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.980  -0.774   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.489  -1.160   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   34                                                  
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   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   24   31                                             
CONECT   22   21   23                                                       
CONECT   23   22   17                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   21   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   11   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3H-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolane]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoic acid	Generator

Chemical Formula

C₂₇H₃₄O₈

Average Mass

486.5610 Da

Monoisotopic Mass

486.22537 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC=C(C(=O)OC)C(C)=C(OC)C=CC1=CC=C2OCC3(OC(OC3(C)C)C=C(C)C)OC2=C1

InChI Identifier

InChI=1S/C27H34O8/c1-17(2)13-24-34-26(4,5)27(35-24)16-32-22-12-10-19(14-23(22)33-27)9-11-21(30-7)18(3)20(15-29-6)25(28)31-8/h9-15,24H,16H2,1-8H3

InChI Key

JKVRZMBIOMAYJR-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
Favolaschia pustulosa	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
Ketal
Fatty acid ester
Para-dioxin
Fatty acyl
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Meta-dioxolane
Carboxylic acid ester
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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

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

85182568

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate (NP0328991)

MOL for NP0328991 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D MOL for NP0328991 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D SDF for NP0328991 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D-SDF for NP0328991 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

PDB for NP0328991 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D PDB for NP0328991 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

SMILES for NP0328991 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

INCHI for NP0328991 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

Structure for NP0328991 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)

3D Structure for NP0328991 (methyl 6-[3',3'-dimethyl-5'-(2-methylprop-1-en-1-yl)-3h-spiro[1,4-benzodioxine-2,2'-[1,4]dioxolan]-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate)