NP-MRD: Showing NP-Card for 1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2h-naphthalene-1-carbaldehyde (NP0224050)

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Record Information

Version

2.0

Created at

2022-09-06 02:18:36 UTC

Updated at

2022-09-06 02:18:36 UTC

NP-MRD ID

NP0224050

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2h-naphthalene-1-carbaldehyde

Description

1,4A-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-decahydronaphthalene-1-carbaldehyde belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2h-naphthalene-1-carbaldehyde is found in Thujopsis dolabrata. 1,4A-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-decahydronaphthalene-1-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241504322D          

 31 33  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    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
    2.3276    0.6320    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
    3.5724   -1.2375    0.0000 C   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
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.4072    0.0000 O   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  1  0  0  0  0
  5  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  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END


  Mrv1533004241504322D          

 31 33  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    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
    2.3276    0.6320    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
    3.5724   -1.2375    0.0000 C   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
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.4072    0.0000 O   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  1  0  0  0  0
  5  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  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0224050

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1C(=C)CCC2C(C)(CCCC12C)C=O)=CCOC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O6/c1-16(10-13-30-23-22(29)21(28)19(27)14-31-23)6-8-18-17(2)7-9-20-24(3,15-26)11-5-12-25(18,20)4/h10,15,18-23,27-29H,2,5-9,11-14H2,1,3-4H3

> <INCHI_KEY>
WIJVYZMSIKCSPP-UHFFFAOYSA-N

> <FORMULA>
C25H40O6

> <MOLECULAR_WEIGHT>
436.589

> <EXACT_MASS>
436.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.702333729007364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-decahydronaphthalene-1-carbaldehyde

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.051886089333334

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403214026070433

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246237821008172

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806364657477

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
119.29639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2H-naphthalene-1-carbaldehyde

> <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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.345   1.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.798   2.627   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13                                                            
CONECT   15    2   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   17   22   29                                             
CONECT   29   28                                                            
CONECT   30   23   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₄₀O₆

Average Mass

436.5890 Da

Monoisotopic Mass

436.28249 Da

IUPAC Name

1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-decahydronaphthalene-1-carbaldehyde

Traditional Name

1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2H-naphthalene-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(CCC1C(=C)CCC2C(C)(CCCC12C)C=O)=CCOC1OCC(O)C(O)C1O

InChI Identifier

InChI=1S/C25H40O6/c1-16(10-13-30-23-22(29)21(28)19(27)14-31-23)6-8-18-17(2)7-9-20-24(3,15-26)11-5-12-25(18,20)4/h10,15,18-23,27-29H,2,5-9,11-14H2,1,3-4H3

InChI Key

WIJVYZMSIKCSPP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Thujopsis dolabrata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aldehyde
Alcohol
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	2.77	ALOGPS
logP	3.05	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	119.3 m³·mol⁻¹	ChemAxon
Polarizability	48.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2h-naphthalene-1-carbaldehyde (NP0224050)

MOL for NP0224050 (1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2h-naphthalene-1-carbaldehyde)

3D MOL for NP0224050 (1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2h-naphthalene-1-carbaldehyde)

3D SDF for NP0224050 (1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2h-naphthalene-1-carbaldehyde)

3D-SDF for NP0224050 (1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2h-naphthalene-1-carbaldehyde)

PDB for NP0224050 (1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2h-naphthalene-1-carbaldehyde)

3D PDB for NP0224050 (1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2h-naphthalene-1-carbaldehyde)

SMILES for NP0224050 (1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2h-naphthalene-1-carbaldehyde)

INCHI for NP0224050 (1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2h-naphthalene-1-carbaldehyde)

Structure for NP0224050 (1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2h-naphthalene-1-carbaldehyde)

3D Structure for NP0224050 (1,4a-dimethyl-5-{3-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]pent-3-en-1-yl}-6-methylidene-hexahydro-2h-naphthalene-1-carbaldehyde)