NP-MRD: Showing NP-Card for 2-methyl-5-[(1r)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol (NP0238999)

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Record Information

Version

2.0

Created at

2022-09-06 22:29:48 UTC

Updated at

2022-09-06 22:29:48 UTC

NP-MRD ID

NP0238999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-methyl-5-[(1r)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol

Description

2-Methyl-5-[(1R)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. 2-methyl-5-[(1r)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol is found in Laurencia dendroidea. Based on a literature review very few articles have been published on 2-methyl-5-[(1R)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.3065    0.7909   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2604    0.8221   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -0.1586    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -1.5414    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805    0.3326    1.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8805   -0.2615    2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    0.1048    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    1.0257    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    0.7360   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0926   -0.4961   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376   -0.8165   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -1.4247   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -2.6939   -1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -1.1304   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    1.7854    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717    2.0705   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340    1.7114   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -0.0573   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.7566   -2.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -1.5278    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626   -2.0529   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -2.1445    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    0.1301    3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.0791    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -1.3666    2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    1.9865    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.4894   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170   -1.3860   -0.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.1453   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -1.3528   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -2.9187   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -1.9171   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    1.8242    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    2.4528    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    2.9726   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265    2.0308   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  5 15  1  0
 15 16  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 16  2  1  0
 14  7  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
M  END


  Mrv1652309072200292D          

 16 17  0  0  1  0            999 V2000
    0.2866   -2.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -1.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -1.0572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6320   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    0.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -2.3268    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  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  7  8  2  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C)[C@](C)(CC1)C1=CC=C(C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O/c1-10-7-8-15(4,12(10)3)13-6-5-11(2)14(16)9-13/h5-6,9,16H,7-8H2,1-4H3/t15-/m0/s1

> <INCHI_KEY>
AGMIVVAYCIYLIV-HNNXBMFYSA-N

> <FORMULA>
C15H20O

> <MOLECULAR_WEIGHT>
216.324

> <EXACT_MASS>
216.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.019916253535072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5-[(1R)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol

> <JCHEM_LOGP>
4.278370468333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.78617983468973

> <JCHEM_PKA_STRONGEST_BASIC>
-5.952472727811668

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
68.8264

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-[(1R)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.535  -5.589   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.440  -4.343   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.964  -2.879   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.500  -2.403   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.210  -1.974   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.180  -0.829   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.241  -0.829   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.765   0.636   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.795   1.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.302   1.460   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.332   2.604   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.778  -0.005   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.284  -0.325   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.747  -1.149   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.456  -2.879   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.980  -4.343   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   15                                             
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7                                                       
CONECT   15    5   16                                                       
CONECT   16   15    2                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀O

Average Mass

216.3240 Da

Monoisotopic Mass

216.15142 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=C(C)[C@](C)(CC1)C1=CC=C(C)C(O)=C1

InChI Identifier

InChI=1S/C15H20O/c1-10-7-8-15(4,12(10)3)13-6-5-11(2)14(16)9-13/h5-6,9,16H,7-8H2,1-4H3/t15-/m0/s1

InChI Key

AGMIVVAYCIYLIV-HNNXBMFYSA-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
Laurencia dendroidea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

O-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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

162874592

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-methyl-5-[(1r)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol (NP0238999)

MOL for NP0238999 (2-methyl-5-[(1r)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol)

3D MOL for NP0238999 (2-methyl-5-[(1r)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol)

3D SDF for NP0238999 (2-methyl-5-[(1r)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol)

3D-SDF for NP0238999 (2-methyl-5-[(1r)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol)

PDB for NP0238999 (2-methyl-5-[(1r)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol)

3D PDB for NP0238999 (2-methyl-5-[(1r)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol)

SMILES for NP0238999 (2-methyl-5-[(1r)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol)

INCHI for NP0238999 (2-methyl-5-[(1r)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol)

Structure for NP0238999 (2-methyl-5-[(1r)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol)

3D Structure for NP0238999 (2-methyl-5-[(1r)-1,2,3-trimethylcyclopent-2-en-1-yl]phenol)