NP-MRD: Showing NP-Card for 2-[(2s,5s)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran (NP0260203)

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Record Information

Version

2.0

Created at

2022-09-08 02:17:57 UTC

Updated at

2022-09-08 02:17:57 UTC

NP-MRD ID

NP0260203

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2s,5s)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran

Description

2Alpha,5beta-Bis(5,6-dimethoxy-2-benzofuranyl)-2,5-dimethyltetrahydrofuran belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 2-[(2s,5s)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran is found in Ligularia stenocephala. Based on a literature review very few articles have been published on 2alpha,5beta-Bis(5,6-dimethoxy-2-benzofuranyl)-2,5-dimethyltetrahydrofuran.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204172D          

 33 37  0  0  1  0            999 V2000
    8.2743   -3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598   -3.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1309   -3.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164   -3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -2.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -2.6412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4081   -1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -3.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -3.7972    0.0000 C   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


  Mrv1652309082204172D          

 33 37  0  0  1  0            999 V2000
    8.2743   -3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0260203

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C=C(OC2=C1)[C@]1(C)CC[C@](C)(O1)C1=CC2=CC(OC)=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O7/c1-25(23-11-15-9-19(27-3)21(29-5)13-17(15)31-23)7-8-26(2,33-25)24-12-16-10-20(28-4)22(30-6)14-18(16)32-24/h9-14H,7-8H2,1-6H3/t25-,26-/m0/s1

> <INCHI_KEY>
HCGBJFMVVXYYQU-UIOOFZCWSA-N

> <FORMULA>
C26H28O7

> <MOLECULAR_WEIGHT>
452.503

> <EXACT_MASS>
452.183503242

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.49418039435717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S,5S)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran

> <JCHEM_LOGP>
4.187544598999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.59118499381884

> <JCHEM_POLAR_SURFACE_AREA>
72.43

> <JCHEM_REFRACTIVITY>
121.68549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,5S)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      15.445  -5.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.112  -6.470   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.778  -5.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.444  -6.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.111  -5.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.646  -6.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.741  -4.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.201  -4.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.362  -3.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.362  -6.462   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.955  -7.088   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.924  -5.944   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.894  -7.088   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.679  -5.039   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.214  -5.514   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.309  -4.269   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.223  -4.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.849  -2.701   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.381  -2.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.286  -3.786   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.944  -1.455   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.570  -0.048   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.665   1.198   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.588  -1.616   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.214  -3.023   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.679  -3.499   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.694  -4.610   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.646  -3.684   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.111  -4.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.444  -3.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.778  -4.160   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.112  -3.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.445  -4.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7    9   10   27                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   27                                             
CONECT   13   12                                                            
CONECT   14   12   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   16   26                                                  
CONECT   26   25   14                                                       
CONECT   27   12    8                                                       
CONECT   28    7   29                                                       
CONECT   29   28    5   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30    3   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Value	Source
2a,5b-Bis(5,6-dimethoxy-2-benzofuranyl)-2,5-dimethyltetrahydrofuran	Generator
2Α,5β-bis(5,6-dimethoxy-2-benzofuranyl)-2,5-dimethyltetrahydrofuran	Generator

Chemical Formula

C₂₆H₂₈O₇

Average Mass

452.5030 Da

Monoisotopic Mass

452.18350 Da

IUPAC Name

2-[(2S,5S)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran

Traditional Name

2-[(2S,5S)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C=C(OC2=C1)[C@]1(C)CC[C@](C)(O1)C1=CC2=CC(OC)=C(OC)C=C2O1

InChI Identifier

InChI=1S/C26H28O7/c1-25(23-11-15-9-19(27-3)21(29-5)13-17(15)31-23)7-8-26(2,33-25)24-12-16-10-20(28-4)22(30-6)14-18(16)32-24/h9-14H,7-8H2,1-6H3/t25-,26-/m0/s1

InChI Key

HCGBJFMVVXYYQU-UIOOFZCWSA-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
Ligularia stenocephala	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Anisole
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Oxolane
Furan
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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	4.19	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.69 m³·mol⁻¹	ChemAxon
Polarizability	50.49 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

9858584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11683856

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2s,5s)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran (NP0260203)

MOL for NP0260203 (2-[(2s,5s)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran)

3D MOL for NP0260203 (2-[(2s,5s)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran)

3D SDF for NP0260203 (2-[(2s,5s)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran)

3D-SDF for NP0260203 (2-[(2s,5s)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran)

PDB for NP0260203 (2-[(2s,5s)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran)

3D PDB for NP0260203 (2-[(2s,5s)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran)

SMILES for NP0260203 (2-[(2s,5s)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran)

INCHI for NP0260203 (2-[(2s,5s)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran)

Structure for NP0260203 (2-[(2s,5s)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran)

3D Structure for NP0260203 (2-[(2s,5s)-5-(5,6-dimethoxy-1-benzofuran-2-yl)-2,5-dimethyloxolan-2-yl]-5,6-dimethoxy-1-benzofuran)