NP-MRD: Showing NP-Card for 4,8,12-trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-4,11-diene-3,6-dione (NP0222573)

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Record Information

Version

2.0

Created at

2022-09-06 00:26:36 UTC

Updated at

2022-09-06 00:26:36 UTC

NP-MRD ID

NP0222573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,8,12-trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-4,11-diene-3,6-dione

Description

4,8,12-Trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]Trideca-4,11-diene-3,6-dione belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Based on a literature review very few articles have been published on 4,8,12-trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]Trideca-4,11-diene-3,6-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062202262D          

 18 20  0  0  0  0            999 V2000
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
    2.8579    0.0000    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(=O)C2=C(C)C(=O)OC3C2C1CC=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-7-4-5-10-8(2)6-11(16)12-9(3)15(17)18-14(7)13(10)12/h4,8,10,13-14H,5-6H2,1-3H3

> <INCHI_KEY>
GSNXYVKGBWUYDH-UHFFFAOYSA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.306

> <EXACT_MASS>
246.12559444

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.360796331558973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8,12-trimethyl-2-oxatricyclo[7.3.1.0^{5,13}]trideca-4,11-diene-3,6-dione

> <JCHEM_LOGP>
2.674046231666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7934993336056895

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
68.6885

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,8,12-trimethyl-2-oxatricyclo[7.3.1.0^{5,13}]trideca-4,11-diene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16    2   18                                                  
CONECT   18   17   11    5                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₈O₃

Average Mass

246.3060 Da

Monoisotopic Mass

246.12559 Da

IUPAC Name

4,8,12-trimethyl-2-oxatricyclo[7.3.1.0^{5,13}]trideca-4,11-diene-3,6-dione

Traditional Name

4,8,12-trimethyl-2-oxatricyclo[7.3.1.0^{5,13}]trideca-4,11-diene-3,6-dione

CAS Registry Number

Not Available

SMILES

CC1CC(=O)C2=C(C)C(=O)OC3C2C1CC=C3C

InChI Identifier

InChI=1S/C15H18O3/c1-7-4-5-10-8(2)6-11(16)12-9(3)15(17)18-14(7)13(10)12/h4,8,10,13-14H,5-6H2,1-3H3

InChI Key

GSNXYVKGBWUYDH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

Dihydropyranone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
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
logP	2.67	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	68.69 m³·mol⁻¹	ChemAxon
Polarizability	26.36 Å³	ChemAxon
Number of Rings	3	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

163074302

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,8,12-trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-4,11-diene-3,6-dione (NP0222573)

MOL for NP0222573 (4,8,12-trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-4,11-diene-3,6-dione)

3D MOL for NP0222573 (4,8,12-trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-4,11-diene-3,6-dione)

3D SDF for NP0222573 (4,8,12-trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-4,11-diene-3,6-dione)

3D-SDF for NP0222573 (4,8,12-trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-4,11-diene-3,6-dione)

PDB for NP0222573 (4,8,12-trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-4,11-diene-3,6-dione)

3D PDB for NP0222573 (4,8,12-trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-4,11-diene-3,6-dione)

SMILES for NP0222573 (4,8,12-trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-4,11-diene-3,6-dione)

INCHI for NP0222573 (4,8,12-trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-4,11-diene-3,6-dione)

Structure for NP0222573 (4,8,12-trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-4,11-diene-3,6-dione)

3D Structure for NP0222573 (4,8,12-trimethyl-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-4,11-diene-3,6-dione)