NP-MRD: Showing NP-Card for 3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan (NP0222817)

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Record Information

Version

2.0

Created at

2022-09-06 00:44:56 UTC

Updated at

2022-09-06 00:44:56 UTC

NP-MRD ID

NP0222817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan

Description

3-(4,8-Dimethylnona-2,4,6-trien-1-yl)furan belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan is found in Lamellodysidea herbacea. 3-(4,8-Dimethylnona-2,4,6-trien-1-yl)furan is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241507192D          

 16 16  0  0  0  0            999 V2000
   -2.2901    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C=CC=C(C)C=CCC1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h4-8,10-13H,9H2,1-3H3

> <INCHI_KEY>
ROCIWIQPHIBTOC-UHFFFAOYSA-N

> <FORMULA>
C15H20O

> <MOLECULAR_WEIGHT>
216.324

> <EXACT_MASS>
216.151415264

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.327080962804878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
4.628077443666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.877457141801186

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
72.60100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan

> <JCHEM_VEBER_RULE>
1

$$$$

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      -4.275  12.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.275  11.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.609  10.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.941  10.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.941   9.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.608   8.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.941   5.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O

Average Mass

216.3240 Da

Monoisotopic Mass

216.15142 Da

IUPAC Name

3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan

Traditional Name

3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan

CAS Registry Number

Not Available

SMILES

CC(C)C=CC=C(C)C=CCC1=COC=C1

InChI Identifier

InChI=1S/C15H20O/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-12-15/h4-8,10-13H,9H2,1-3H3

InChI Key

ROCIWIQPHIBTOC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lamellodysidea herbacea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.23	ALOGPS
logP	4.63	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	72.6 m³·mol⁻¹	ChemAxon
Polarizability	26.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

53439600

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan (NP0222817)

MOL for NP0222817 (3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan)

3D MOL for NP0222817 (3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan)

3D SDF for NP0222817 (3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan)

3D-SDF for NP0222817 (3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan)

PDB for NP0222817 (3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan)

3D PDB for NP0222817 (3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan)

SMILES for NP0222817 (3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan)

INCHI for NP0222817 (3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan)

Structure for NP0222817 (3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan)

3D Structure for NP0222817 (3-(4,8-dimethylnona-2,4,6-trien-1-yl)furan)