NP-MRD: Showing NP-Card for 8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione (NP0284858)

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Record Information

Version

2.0

Created at

2022-09-09 12:45:33 UTC

Updated at

2022-09-09 12:45:33 UTC

NP-MRD ID

NP0284858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione

Description

8-Chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]Heptadeca-2,5,7-triene-9,16-dione belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Based on a literature review very few articles have been published on 8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]Heptadeca-2,5,7-triene-9,16-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092214452D          

 33 36  0  0  0  0            999 V2000
   -1.5807   -1.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116   -2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120   -1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    0.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    1.7697    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    2.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539    1.0248    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


  Mrv1652309092214452D          

 33 36  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0284858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC4(CC(C)OC(=O)C4C3C2=CO1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H31ClO6/c1-7-14(2)10-15(3)8-9-17-11-18-19(13-31-17)20-21-24(29)32-16(4)12-26(21,30-6)33-25(20,5)23(28)22(18)27/h8-11,13-14,16,20-21H,7,12H2,1-6H3

> <INCHI_KEY>
WRMZZWDEIVOQIO-UHFFFAOYSA-N

> <FORMULA>
C26H31ClO6

> <MOLECULAR_WEIGHT>
474.98

> <EXACT_MASS>
474.1809164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.362359784367726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2,5,7-triene-9,16-dione

> <JCHEM_LOGP>
4.548090495666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.80935630598461

> <JCHEM_PKA_STRONGEST_BASIC>
-4.046446547299849

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
129.4304

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2,5,7-triene-9,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.951  -3.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.512  -2.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.317  -3.460   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.559  -4.981   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.122  -2.910   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.318  -3.880   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.075  -5.401   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.756  -3.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.998  -1.809   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.437  -1.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.679   0.262   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.117   0.812   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.360   2.333   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       6.164   3.303   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       8.798   2.883   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.041   4.404   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.994   1.913   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.394   3.400   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.515   2.152   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.213   0.779   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.183   1.975   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.704   1.733   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.700   0.379   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.097  -1.109   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.584  -1.509   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.007  -2.196   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.520  -1.796   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.430  -2.884   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.123  -0.308   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.752   0.392   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.313  -0.158   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.071  -1.679   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.632  -2.229   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                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   30                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23   29                                             
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29   17   31                                                  
CONECT   31   30   12   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   10                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₁ClO₆

Average Mass

474.9800 Da

Monoisotopic Mass

474.18092 Da

IUPAC Name

8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2,5,7-triene-9,16-dione

Traditional Name

8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2,5,7-triene-9,16-dione

CAS Registry Number

Not Available

SMILES

CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC4(CC(C)OC(=O)C4C3C2=CO1)OC

InChI Identifier

InChI=1S/C26H31ClO6/c1-7-14(2)10-15(3)8-9-17-11-18-19(13-31-17)20-21-24(29)32-16(4)12-26(21,30-6)33-25(20,5)23(28)22(18)27/h8-11,13-14,16,20-21H,7,12H2,1-6H3

InChI Key

WRMZZWDEIVOQIO-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 delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Ketal
Delta_valerolactone
Cyclohexenone
Oxane
Pyran
Alpha-haloketone
Alpha-chloroketone
Oxolane
Carboxylic acid ester
Ketone
Vinyl chloride
Chloroalkene
Oxacycle
Haloalkene
Vinyl halide
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Aldehyde
Organic oxygen compound
Organohalogen compound
Organochloride
Carbonyl group
Organooxygen compound
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	4.55	ChemAxon
pKa (Strongest Acidic)	17.81	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.43 m³·mol⁻¹	ChemAxon
Polarizability	51.36 Å³	ChemAxon
Number of Rings	4	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

85075316

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione (NP0284858)

MOL for NP0284858 (8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

3D MOL for NP0284858 (8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

3D SDF for NP0284858 (8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

3D-SDF for NP0284858 (8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

PDB for NP0284858 (8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

3D PDB for NP0284858 (8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

SMILES for NP0284858 (8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

INCHI for NP0284858 (8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

Structure for NP0284858 (8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)

3D Structure for NP0284858 (8-chloro-5-(3,5-dimethylhepta-1,3-dien-1-yl)-12-methoxy-10,14-dimethyl-4,11,15-trioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-2,5,7-triene-9,16-dione)