NP-MRD: Showing NP-Card for 3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4h-furo[3,2-c][1,2]dioxin-6-one (NP0241097)

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Record Information

Version

2.0

Created at

2022-09-07 01:04:58 UTC

Updated at

2022-09-07 01:04:58 UTC

NP-MRD ID

NP0241097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4h-furo[3,2-c][1,2]dioxin-6-one

Description

3-(2,6-Dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-hexahydrofuro[3,2-c][1,2]dioxin-6-one belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. 3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4h-furo[3,2-c][1,2]dioxin-6-one is found in Plakinastrella onkodes. 3-(2,6-Dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-hexahydrofuro[3,2-c][1,2]dioxin-6-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512542D          

 28 30  0  0  0  0            999 V2000
    4.5169   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    1.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313   -3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357   -3.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3986   -4.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260   -5.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -5.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -5.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919   -4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -5.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492   -4.4817    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
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 17 28  1  0  0  0  0
M  END

     RDKit          3D

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   -5.1240   -2.2231   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2925   -2.2791    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9398   -3.3215    0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3595    1.1002    0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 62  1  6
M  END


  Mrv1533004241512542D          

 28 30  0  0  0  0            999 V2000
    4.5169   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5169   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -1.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    1.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCC(C)=CCC1=CC=CC=C1)CC1(C)CC2(C)OC(=O)CC2OO1

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O4/c1-18(13-14-20-11-6-5-7-12-20)9-8-10-19(2)16-23(3)17-24(4)21(27-28-23)15-22(25)26-24/h5-7,11-13,19,21H,8-10,14-17H2,1-4H3

> <INCHI_KEY>
IDTXMDHREDKNGT-UHFFFAOYSA-N

> <FORMULA>
C24H34O4

> <MOLECULAR_WEIGHT>
386.532

> <EXACT_MASS>
386.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.405315112938354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-hexahydrofuro[3,2-c][1,2]dioxin-6-one

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
5.920547219666666

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.846404205053262

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
110.38310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.431  -3.069   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.431  -4.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.098  -5.379   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.764  -4.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.430  -5.379   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.097  -4.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.097  -3.069   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.763  -2.299   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.763  -0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.429   0.011   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.429   1.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.763   2.321   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.097   1.551   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.097   0.011   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.763  -5.379   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.765  -5.379   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.765  -6.919   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.249  -6.651   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.282  -6.651   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.272  -7.831   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.947  -6.447   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.811  -7.885   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.235  -9.365   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.682  -9.892   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.958 -10.226   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.745  -9.278   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.228  -9.546   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.238  -8.366   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    6                                                            
CONECT   16    2   17                                                       
CONECT   17   16   18   19   28                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   17                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₄

Average Mass

386.5320 Da

Monoisotopic Mass

386.24571 Da

IUPAC Name

3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-hexahydrofuro[3,2-c][1,2]dioxin-6-one

Traditional Name

3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

CAS Registry Number

Not Available

SMILES

CC(CCCC(C)=CCC1=CC=CC=C1)CC1(C)CC2(C)OC(=O)CC2OO1

InChI Identifier

InChI=1S/C24H34O4/c1-18(13-14-20-11-6-5-7-12-20)9-8-10-19(2)16-23(3)17-24(4)21(27-28-23)15-22(25)26-24/h5-7,11-13,19,21H,8-10,14-17H2,1-4H3

InChI Key

IDTXMDHREDKNGT-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
Plakinastrella onkodes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,2-dioxanes

Direct Parent

1,2-dioxanes

Alternative Parents

Substituents

Ortho-dioxane
Monocyclic benzene moiety
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Dialkyl peroxide
Lactone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
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	6.01	ALOGPS
logP	5.92	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	110.38 m³·mol⁻¹	ChemAxon
Polarizability	44.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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 3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4h-furo[3,2-c][1,2]dioxin-6-one (NP0241097)

MOL for NP0241097 (3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4h-furo[3,2-c][1,2]dioxin-6-one)

3D MOL for NP0241097 (3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4h-furo[3,2-c][1,2]dioxin-6-one)

3D SDF for NP0241097 (3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4h-furo[3,2-c][1,2]dioxin-6-one)

3D-SDF for NP0241097 (3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4h-furo[3,2-c][1,2]dioxin-6-one)

PDB for NP0241097 (3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4h-furo[3,2-c][1,2]dioxin-6-one)

3D PDB for NP0241097 (3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4h-furo[3,2-c][1,2]dioxin-6-one)

SMILES for NP0241097 (3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4h-furo[3,2-c][1,2]dioxin-6-one)

INCHI for NP0241097 (3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4h-furo[3,2-c][1,2]dioxin-6-one)

Structure for NP0241097 (3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4h-furo[3,2-c][1,2]dioxin-6-one)

3D Structure for NP0241097 (3-(2,6-dimethyl-8-phenyloct-6-en-1-yl)-3,4a-dimethyl-dihydro-4h-furo[3,2-c][1,2]dioxin-6-one)