NP-MRD: Showing NP-Card for 2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate (NP0162868)

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Record Information

Version

2.0

Created at

2022-09-02 21:21:45 UTC

Updated at

2022-09-02 21:21:45 UTC

NP-MRD ID

NP0162868

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate

Description

2-{3-[5-(Furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]Heptan-3-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate is found in Microglossa pyrifolia. 2-{3-[5-(Furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]Heptan-3-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501332D          

 31 34  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7425    3.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    3.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    4.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    4.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    5.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    5.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3183    6.2154    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


  Mrv1533004201501332D          

 31 34  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0162868

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1CCC2OC2(C)C1(C)CCC(C)C1CC(OC1=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-6-15(2)22(26)30-20-7-8-21-25(5,31-21)24(20,4)11-9-16(3)18-13-19(29-23(18)27)17-10-12-28-14-17/h6,10,12,14,16,18-21H,7-9,11,13H2,1-5H3

> <INCHI_KEY>
IQWVYHNJJAJYJE-UHFFFAOYSA-N

> <FORMULA>
C25H34O6

> <MOLECULAR_WEIGHT>
430.541

> <EXACT_MASS>
430.235538815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.669771167085344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.258055090999999

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8691741356138554

> <JCHEM_POLAR_SURFACE_AREA>
78.27

> <JCHEM_REFRACTIVITY>
115.00629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.897   4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.278   5.210   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.724   5.210   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.263   5.263   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.986   6.623   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.525   6.677   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.170   7.929   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.634   8.037   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.261   9.531   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.567  10.347   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.747   9.357   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.241   9.730   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.833  10.108   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.527   9.292   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.348  10.282   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.925  11.709   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.461  11.602   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   13                                                       
CONECT   13   12   11   14   15                                             
CONECT   14   13                                                            
CONECT   15   13    8   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25                                                            
CONECT   27   23   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₅H₃₄O₆

Average Mass

430.5410 Da

Monoisotopic Mass

430.23554 Da

IUPAC Name

2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate

Traditional Name

2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1CCC2OC2(C)C1(C)CCC(C)C1CC(OC1=O)C1=COC=C1

InChI Identifier

InChI=1S/C25H34O6/c1-6-15(2)22(26)30-20-7-8-21-25(5,31-21)24(20,4)11-9-16(3)18-13-19(29-23(18)27)17-10-12-28-14-17/h6,10,12,14,16,18-21H,7-9,11,13H2,1-5H3

InChI Key

IQWVYHNJJAJYJE-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
Microglossa pyrifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Fatty acid ester
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Fatty acyl
Furan
Heteroaromatic compound
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Ether
Oxirane
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	5.04	ALOGPS
logP	5.26	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	115.01 m³·mol⁻¹	ChemAxon
Polarizability	45.67 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate (NP0162868)

MOL for NP0162868 (2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate)

3D MOL for NP0162868 (2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate)

3D SDF for NP0162868 (2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate)

3D-SDF for NP0162868 (2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate)

PDB for NP0162868 (2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate)

3D PDB for NP0162868 (2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate)

SMILES for NP0162868 (2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate)

INCHI for NP0162868 (2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate)

Structure for NP0162868 (2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate)

3D Structure for NP0162868 (2-{3-[5-(furan-3-yl)-2-oxooxolan-3-yl]butyl}-1,2-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl 2-methylbut-2-enoate)