NP-MRD: Showing NP-Card for methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-4,4',5,5',7',8',9',9'a-octahydro-3h-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate (NP0291661)

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Record Information

Version

2.0

Created at

2022-09-09 22:50:04 UTC

Updated at

2022-09-09 22:50:05 UTC

NP-MRD ID

NP0291661

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-4,4',5,5',7',8',9',9'a-octahydro-3h-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate

Description

Methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-3',3a,4,4',5,5',5'a,6,7',8',9',9'a-dodecahydro-1'H,3H-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate 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. Based on a literature review very few articles have been published on methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-3',3a,4,4',5,5',5'a,6,7',8',9',9'a-dodecahydro-1'H,3H-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200502D          

 32 35  0  0  0  0            999 V2000
    6.1666    2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444    1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168    2.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    0.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -0.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    1.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410   -1.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    1.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355    0.5874    0.0000 C   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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
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    1.6613    2.0326    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9193    1.8692   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -1.2899   -1.2051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3074   -2.7280   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6946    0.5617   -0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0514    1.1021   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9723    1.8805   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102200502D          

 32 35  0  0  0  0            999 V2000
    6.1666    2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0291661

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1C(C)C2(C)CC3(OC2=C(C)C1=O)C(C)CCC1C3(C)CCC(=O)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,16-17,19H,9-13H2,1-8H3

> <INCHI_KEY>
GUSKPTPZRRTGAQ-UHFFFAOYSA-N

> <FORMULA>
C26H38O6

> <MOLECULAR_WEIGHT>
446.584

> <EXACT_MASS>
446.266838944

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.96656054603278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-3',3a,4,4',5,5',5'a,6,7',8',9',9'a-dodecahydro-1'H,3H-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate

> <JCHEM_LOGP>
4.294472437333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.447619408779127

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826015610398242

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
120.32040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-4,4',5,5',7',8',9',9'a-octahydro-3H-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      11.511   4.718   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.723   3.395   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.183   3.416   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.431   4.760   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.395   2.093   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.147   0.749   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.686   0.728   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.358  -0.574   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.110  -1.918   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.819  -0.553   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.773  -1.683   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.374  -1.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.556   0.491   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.067   0.791   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.179   2.049   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.855   2.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.103   3.458   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.353  -2.578   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.676  -3.366   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.009  -3.329   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.686  -2.541   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.707  -1.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.282  -0.419   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.031  -1.939   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.255  -0.513   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.152   1.058   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.733   2.319   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.019   3.663   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.270   2.413   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.302   1.270   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.051  -0.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.800   1.096   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   16                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18   31                                             
CONECT   13   12   14                                                       
CONECT   14   13   10   15   16                                             
CONECT   15   14                                                            
CONECT   16   14    5   17                                                  
CONECT   17   16                                                            
CONECT   18   12   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   22   12   32                                             
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Value	Source
Methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-3',3a,4,4',5,5',5'a,6,7',8',9',9'a-dodecahydro-1'H,3H-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylic acid	Generator

Chemical Formula

C₂₆H₃₈O₆

Average Mass

446.5840 Da

Monoisotopic Mass

446.26684 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1C(C)C2(C)CC3(OC2=C(C)C1=O)C(C)CCC1C3(C)CCC(=O)OC1(C)C

InChI Identifier

InChI=1S/C26H38O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,16-17,19H,9-13H2,1-8H3

InChI Key

GUSKPTPZRRTGAQ-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

Not Available

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
Caprolactone
Cyclohexenone
Oxepane
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Vinylogous ester
Methyl ester
Tetrahydrofuran
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

163072332

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-4,4',5,5',7',8',9',9'a-octahydro-3h-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate (NP0291661)

MOL for NP0291661 (methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-4,4',5,5',7',8',9',9'a-octahydro-3h-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate)

3D MOL for NP0291661 (methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-4,4',5,5',7',8',9',9'a-octahydro-3h-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate)

3D SDF for NP0291661 (methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-4,4',5,5',7',8',9',9'a-octahydro-3h-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate)

3D-SDF for NP0291661 (methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-4,4',5,5',7',8',9',9'a-octahydro-3h-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate)

PDB for NP0291661 (methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-4,4',5,5',7',8',9',9'a-octahydro-3h-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate)

3D PDB for NP0291661 (methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-4,4',5,5',7',8',9',9'a-octahydro-3h-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate)

SMILES for NP0291661 (methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-4,4',5,5',7',8',9',9'a-octahydro-3h-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate)

INCHI for NP0291661 (methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-4,4',5,5',7',8',9',9'a-octahydro-3h-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate)

Structure for NP0291661 (methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-4,4',5,5',7',8',9',9'a-octahydro-3h-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate)

3D Structure for NP0291661 (methyl 1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxo-4,4',5,5',7',8',9',9'a-octahydro-3h-spiro[1-benzofuran-2,6'-[2]benzoxepine]-5-carboxylate)