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Showing NP-Card for 3-methylidene-2h-furan-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate (NP0222169)

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Record Information
Version2.0
Created at2022-09-05 23:56:01 UTC
Updated at2022-09-05 23:56:01 UTC
NP-MRD IDNP0222169
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methylidene-2h-furan-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate
DescriptionCTK9A4846 belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. CTK9A4846 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0222169 (3-methylidene-2h-furan-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate)


  Mrv1533004251504552D          

 24 25  0  0  0  0            999 V2000
   -3.2747   -1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -2.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181   -2.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181   -3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -3.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056   -4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306   -4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855   -3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8701   -3.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    2.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    2.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804    3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    3.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    4.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    3.7693    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  4  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 24  2  0  0  0  0
M  END
Download

3D MOL for NP0222169 (3-methylidene-2h-furan-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate)

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3D SDF for NP0222169 (3-methylidene-2h-furan-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate)

  Mrv1533004251504552D          

 24 25  0  0  0  0            999 V2000
   -3.2747   -1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -2.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181   -2.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181   -3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506   -3.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056   -4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8306   -4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0855   -3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8701   -3.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891    0.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    1.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    2.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283    2.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804    3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679    3.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    4.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    3.7693    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  4  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0222169

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(C)CC1=CC(C)=CO1)=CC(=O)OC1OC=CC1=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-14(10-18-11-16(3)13-23-18)6-5-7-15(2)12-19(21)24-20-17(4)8-9-22-20/h6,8-9,11-13,20H,4-5,7,10H2,1-3H3

> <INCHI_KEY>
OADOLQVJFHCCSN-UHFFFAOYSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.408

> <EXACT_MASS>
328.167459253

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.72176247547243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylidene-2,3-dihydrofuran-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.989978253333333

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7982111074155394

> <JCHEM_POLAR_SURFACE_AREA>
48.67

> <JCHEM_REFRACTIVITY>
95.688

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylidene-2H-furan-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0222169 (3-methylidene-2h-furan-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate)
Download
PDB for NP0222169 (3-methylidene-2h-furan-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -6.113  -2.196   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.446  -1.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.780  -2.196   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.780  -3.736   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.446  -4.506   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0     -10.114  -4.506   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -10.114  -6.046   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.868  -6.951   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.344  -8.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.884  -8.415   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.360  -6.951   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.824  -6.475   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.446   0.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.113   0.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.113   2.424   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.779   3.194   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.445   2.424   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.779   4.734   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.113   5.504   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.520   4.878   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.550   6.023   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.780   7.356   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.406   8.763   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.274   7.036   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

Download
3D PDB for NP0222169 (3-methylidene-2h-furan-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate)
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SMILES for NP0222169 (3-methylidene-2h-furan-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate)
CC(CCC=C(C)CC1=CC(C)=CO1)=CC(=O)OC1OC=CC1=C
Download
INCHI for NP0222169 (3-methylidene-2h-furan-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate)
InChI=1S/C20H24O4/c1-14(10-18-11-16(3)13-23-18)6-5-7-15(2)12-19(21)24-20-17(4)8-9-22-20/h6,8-9,11-13,20H,4-5,7,10H2,1-3H3
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View in JSmol
Synonyms
ValueSource
3-Methylidene-2,3-dihydrofuran-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoic acidGenerator
Chemical FormulaC20H24O4
Average Mass328.4080 Da
Monoisotopic Mass328.16746 Da
IUPAC Name3-methylidene-2,3-dihydrofuran-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate
Traditional Name3-methylidene-2H-furan-2-yl 3,7-dimethyl-8-(4-methylfuran-2-yl)octa-2,6-dienoate
CAS Registry NumberNot Available
SMILES
CC(CCC=C(C)CC1=CC(C)=CO1)=CC(=O)OC1OC=CC1=C
InChI Identifier
InChI=1S/C20H24O4/c1-14(10-18-11-16(3)13-23-18)6-5-7-15(2)12-19(21)24-20-17(4)8-9-22-20/h6,8-9,11-13,20H,4-5,7,10H2,1-3H3
InChI KeyOADOLQVJFHCCSN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAromatic monoterpenoids  
Alternative Parents
Substituents
  • Aromatic monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Heteroaromatic compound
    • 

  • Dihydrofuran
    • 

  • Furan
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.84ALOGPS
logP4.99ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48.67 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity95.69 m³·mol⁻¹ChemAxon
Polarizability36.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71440470  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]