NP-MRD: Showing NP-Card for 3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]tridecane]-8,11'-dione (NP0192445)

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Record Information

Version

2.0

Created at

2022-09-04 09:40:00 UTC

Updated at

2022-09-04 09:40:00 UTC

NP-MRD ID

NP0192445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]tridecane]-8,11'-dione

Description

3',5,6,7',7',10-Hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]Tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]Tridecane]-8,11'-dione 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. Based on a literature review very few articles have been published on 3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]Tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]Tridecane]-8,11'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042211402D          

 33 39  0  0  0  0            999 V2000
    7.6550    2.2444    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


  Mrv1652309042211402D          

 33 39  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0192445

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C(C)(C)OC3CC(=O)OCC23C11CC2(C)C(C)C3C4OC2(OC4(C)OC3=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O8/c1-12-7-8-14-20(3,4)29-15-9-16(26)28-11-23(14,15)24(12)10-21(5)13(2)17-18-22(6,31-19(17)27)32-25(21,30-18)33-24/h12-15,17-18H,7-11H2,1-6H3

> <INCHI_KEY>
SBDBDIVUYPMQGN-UHFFFAOYSA-N

> <FORMULA>
C25H34O8

> <MOLECULAR_WEIGHT>
462.539

> <EXACT_MASS>
462.225368055

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.14715066734281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0^{1,5}.0^{7,11}]tridecane-3,2'-tricyclo[7.4.0.0^{1,6}]tridecane]-8,11'-dione

> <JCHEM_LOGP>
3.382679215333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8576550741755287

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000002

> <JCHEM_REFRACTIVITY>
112.77360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0^{1,5}.0^{7,11}]tridecane-3,2'-tricyclo[7.4.0.0^{1,6}]tridecane]-8,11'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      14.289   4.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.431   2.656   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.789   2.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.295   2.003   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      18.344   3.131   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      17.441   0.400   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.015  -0.659   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.726  -2.025   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.071  -1.306   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.338   0.129   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.875  -0.943   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.512   0.536   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.040   0.151   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.086   0.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.682   2.305   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.167   1.759   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.964   3.285   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.577  -0.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.052  -0.690   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.839  -1.600   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.299  -1.637   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.498  -0.322   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.984  -0.038   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.860  -1.573   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.445  -0.074   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.787   1.490   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.178   2.149   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.619   3.625   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.118   3.981   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.559   5.456   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      11.175   2.861   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.734   1.386   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.236   1.030   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   12                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   13   16                                             
CONECT   11   10   12                                                       
CONECT   12   11    3    7                                                  
CONECT   13   10   14                                                       
CONECT   14   13   15   18   33                                             
CONECT   15   14   16                                                       
CONECT   16   15    2   10   17                                             
CONECT   17   16                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   27   22   14                                             
MASTER        0    0    0    0    0    0    0    0   33    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₈

Average Mass

462.5390 Da

Monoisotopic Mass

462.22537 Da

IUPAC Name

3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0^{1,5}.0^{7,11}]tridecane-3,2'-tricyclo[7.4.0.0^{1,6}]tridecane]-8,11'-dione

Traditional Name

3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0^{1,5}.0^{7,11}]tridecane-3,2'-tricyclo[7.4.0.0^{1,6}]tridecane]-8,11'-dione

CAS Registry Number

Not Available

SMILES

CC1CCC2C(C)(C)OC3CC(=O)OCC23C11CC2(C)C(C)C3C4OC2(OC4(C)OC3=O)O1

InChI Identifier

InChI=1S/C25H34O8/c1-12-7-8-14-20(3,4)29-15-9-16(26)28-11-23(14,15)24(12)10-21(5)13(2)17-18-22(6,31-19(17)27)32-25(21,30-18)33-24/h12-15,17-18H,7-11H2,1-6H3

InChI Key

SBDBDIVUYPMQGN-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 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
Ketal
Oxepane
Ortho ester
Delta_valerolactone
Delta valerolactone
Carboxylic acid orthoester
Pyran
Oxane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Furan
Meta-dioxolane
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
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
logP	3.38	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.52 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	112.77 m³·mol⁻¹	ChemAxon
Polarizability	47.15 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

162816044

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]tridecane]-8,11'-dione (NP0192445)

MOL for NP0192445 (3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]tridecane]-8,11'-dione)

3D MOL for NP0192445 (3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]tridecane]-8,11'-dione)

3D SDF for NP0192445 (3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]tridecane]-8,11'-dione)

3D-SDF for NP0192445 (3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]tridecane]-8,11'-dione)

PDB for NP0192445 (3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]tridecane]-8,11'-dione)

3D PDB for NP0192445 (3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]tridecane]-8,11'-dione)

SMILES for NP0192445 (3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]tridecane]-8,11'-dione)

INCHI for NP0192445 (3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]tridecane]-8,11'-dione)

Structure for NP0192445 (3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]tridecane]-8,11'-dione)

3D Structure for NP0192445 (3',5,6,7',7',10-hexamethyl-2,8',9,12,12',13-hexaoxaspiro[tetracyclo[8.2.1.0¹,⁵.0⁷,¹¹]tridecane-3,2'-tricyclo[7.4.0.0¹,⁶]tridecane]-8,11'-dione)