NP-MRD: Showing NP-Card for methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]decane]-1'-carboxylate (NP0318214)

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Record Information

Version

2.0

Created at

2022-09-11 18:34:43 UTC

Updated at

2022-09-11 18:34:43 UTC

NP-MRD ID

NP0318214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]decane]-1'-carboxylate

Description

Methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a,4,6-tetrahydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]Decane]-1'-carboxylate belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]decane]-1'-carboxylate is found in Harrisonia brownii. Based on a literature review very few articles have been published on methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a,4,6-tetrahydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]Decane]-1'-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112220342D          

 37 42  0  0  0  0            999 V2000
    2.5818   -3.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589   -2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -2.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -0.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843    0.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    1.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    2.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    2.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    2.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    3.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    3.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    2.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785   -0.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    0.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236    1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -0.5025    0.0000 O   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  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  2  0  0  0  0
 12 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 37  1  0  0  0  0
 26 37  1  0  0  0  0
M  END

     RDKit          3D

 67 72  0  0  0  0  0  0  0  0999 V2000
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   -1.8679   -1.2540    1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3671    2.1966    1.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    2.9529   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -1.3195   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8633   -1.7494   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112220342D          

 37 42  0  0  0  0            999 V2000
    2.5818   -3.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589   -2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7661   -2.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -0.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2674   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5483    0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0885    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221    1.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1007    2.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4902    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -0.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  2  0  0  0  0
 12 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 37  1  0  0  0  0
 26 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12OC3(C)OC(=O)C(C)(C3CC1C(C)C(=O)C1=COC=C1)C21CC2C(O1)=CC(=O)OC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O10/c1-13(20(29)14-7-8-33-12-14)15-9-18-24(4)21(30)36-25(18,5)37-27(15,22(31)32-6)26(24)11-16-17(34-26)10-19(28)35-23(16,2)3/h7-8,10,12-13,15-16,18H,9,11H2,1-6H3

> <INCHI_KEY>
KOJJCPJSNIOLRD-UHFFFAOYSA-N

> <FORMULA>
C27H30O10

> <MOLECULAR_WEIGHT>
514.527

> <EXACT_MASS>
514.183897166

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.172058306232245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a,4,6-tetrahydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0^{3,7}]decane]-1'-carboxylate

> <JCHEM_LOGP>
2.6270521459999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.152732980583043

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.49738356544109

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0020562557462713

> <JCHEM_POLAR_SURFACE_AREA>
127.57000000000002

> <JCHEM_REFRACTIVITY>
125.39169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0^{3,7}]decane]-1'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       4.819  -5.792   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.150  -4.213   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.374  -2.723   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.297  -3.940   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.258  -0.938   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.863  -1.506   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.731  -0.466   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.499  -1.600   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.344   0.024   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.024   1.467   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.365   2.357   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.000   1.011   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.929   2.328   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.032   1.361   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.401   2.027   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.473   0.983   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.155   2.101   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.702   1.317   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.558   3.814   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.655   4.972   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.118   4.577   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.150   6.117   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.695   6.623   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.764   5.396   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.644   4.131   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.611   0.172   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.337   1.530   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.853   1.259   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.064  -0.266   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.491  -0.846   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.706   0.099   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.160  -0.639   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.495   1.625   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.069   2.205   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.564   3.058   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.382   3.949   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.678  -0.938   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16   26                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9   14                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   26                                             
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    5   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   12    5   27   37                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   29   26                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Value	Source
Methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a,4,6-tetrahydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0,]decane]-1'-carboxylic acid	Generator

Chemical Formula

C₂₇H₃₀O₁₀

Average Mass

514.5270 Da

Monoisotopic Mass

514.18390 Da

IUPAC Name

methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a,4,6-tetrahydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0^{3,7}]decane]-1'-carboxylate

Traditional Name

methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0^{3,7}]decane]-1'-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C12OC3(C)OC(=O)C(C)(C3CC1C(C)C(=O)C1=COC=C1)C21CC2C(O1)=CC(=O)OC2(C)C

InChI Identifier

InChI=1S/C27H30O10/c1-13(20(29)14-7-8-33-12-14)15-9-18-24(4)21(30)36-25(18,5)37-27(15,22(31)32-6)26(24)11-16-17(34-26)10-19(28)35-23(16,2)3/h7-8,10,12-13,15-16,18H,9,11H2,1-6H3

InChI Key

KOJJCPJSNIOLRD-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
Harrisonia brownii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Tricarboxylic acid or derivatives
Aryl ketone
Aryl alkyl ketone
1,3-dioxepane
Dihydropyranone
Dioxepane
Ketal
Pyran
Oxane
Gamma butyrolactone
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Vinylogous ester
Tetrahydrofuran
Furan
Carboxylic acid ester
Lactone
Ketone
Acetal
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	2.63	ChemAxon
pKa (Strongest Acidic)	13.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	127.57 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	125.39 m³·mol⁻¹	ChemAxon
Polarizability	50.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

163192554

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]decane]-1'-carboxylate (NP0318214)

MOL for NP0318214 (methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]decane]-1'-carboxylate)

3D MOL for NP0318214 (methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]decane]-1'-carboxylate)

3D SDF for NP0318214 (methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]decane]-1'-carboxylate)

3D-SDF for NP0318214 (methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]decane]-1'-carboxylate)

PDB for NP0318214 (methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]decane]-1'-carboxylate)

3D PDB for NP0318214 (methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]decane]-1'-carboxylate)

SMILES for NP0318214 (methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]decane]-1'-carboxylate)

INCHI for NP0318214 (methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]decane]-1'-carboxylate)

Structure for NP0318214 (methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]decane]-1'-carboxylate)

3D Structure for NP0318214 (methyl 9'-[1-(furan-3-yl)-1-oxopropan-2-yl]-3',4,4,6'-tetramethyl-4',6-dioxo-3,3a-dihydro-5',10'-dioxaspiro[furo[3,2-c]pyran-2,2'-tricyclo[4.3.1.0³,⁷]decane]-1'-carboxylate)