NP-MRD: Showing NP-Card for 3,3'-bis[(1s,6s)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol (NP0209028)

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Record Information

Version

2.0

Created at

2022-09-05 06:16:35 UTC

Updated at

2022-09-05 06:16:35 UTC

NP-MRD ID

NP0209028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,3'-bis[(1s,6s)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol

Description

CHEMBL4175729 belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. 3,3'-bis[(1s,6s)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol is found in Magnolia officinalis. Based on a literature review very few articles have been published on CHEMBL4175729.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052208162D          

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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052208162D          

 40 43  0  0  1  0            999 V2000
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    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   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
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  2  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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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  1  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
   -2.1434   -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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 14 25  2  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 29 40  2  0  0  0  0
  4 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1CCC(C)=C[C@H]1C1=CC(CC=C)=CC(=C1O)C1=CC(CC=C)=CC([C@@H]2C=C(C)CC[C@H]2C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O2/c1-9-11-27-19-33(31-17-25(7)13-15-29(31)23(3)4)37(39)35(21-27)36-22-28(12-10-2)20-34(38(36)40)32-18-26(8)14-16-30(32)24(5)6/h9-10,17-24,29-32,39-40H,1-2,11-16H2,3-8H3/t29-,30-,31+,32+/m0/s1

> <INCHI_KEY>
QEYQILFFUHBUTP-GASGPIRDSA-N

> <FORMULA>
C38H50O2

> <MOLECULAR_WEIGHT>
538.816

> <EXACT_MASS>
538.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.00555884700063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3'-bis[(1S,6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol

> <JCHEM_LOGP>
11.240553432000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.316326618809581

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.45627621277718

> <JCHEM_PKA_STRONGEST_BASIC>
-6.14115745962694

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
174.3074

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,3'-bis[(1S,6S)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   14    7   26                                                  
CONECT   26   25                                                            
CONECT   27    6   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   40                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   29    4                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₂

Average Mass

538.8160 Da

Monoisotopic Mass

538.38108 Da

IUPAC Name

3,3'-bis[(1S,6S)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol

Traditional Name

3,3'-bis[(1S,6S)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1CCC(C)=C[C@H]1C1=CC(CC=C)=CC(=C1O)C1=CC(CC=C)=CC([C@@H]2C=C(C)CC[C@H]2C(C)C)=C1O

InChI Identifier

InChI=1S/C38H50O2/c1-9-11-27-19-33(31-17-25(7)13-15-29(31)23(3)4)37(39)35(21-27)36-22-28(12-10-2)20-34(38(36)40)32-18-26(8)14-16-30(32)24(5)6/h9-10,17-24,29-32,39-40H,1-2,11-16H2,3-8H3/t29-,30-,31+,32+/m0/s1

InChI Key

QEYQILFFUHBUTP-GASGPIRDSA-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
Magnolia officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
P-menthane monoterpenoid
Monoterpenoid
Monocyclic monoterpenoid
Aromatic monoterpenoid
Phenol
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
logP	11.24	ChemAxon
pKa (Strongest Acidic)	8.46	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	174.31 m³·mol⁻¹	ChemAxon
Polarizability	66.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

90657979

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15714550

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,3'-bis[(1s,6s)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol (NP0209028)

MOL for NP0209028 (3,3'-bis[(1s,6s)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol)

3D MOL for NP0209028 (3,3'-bis[(1s,6s)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol)

3D SDF for NP0209028 (3,3'-bis[(1s,6s)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol)

3D-SDF for NP0209028 (3,3'-bis[(1s,6s)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol)

PDB for NP0209028 (3,3'-bis[(1s,6s)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol)

3D PDB for NP0209028 (3,3'-bis[(1s,6s)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol)

SMILES for NP0209028 (3,3'-bis[(1s,6s)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol)

INCHI for NP0209028 (3,3'-bis[(1s,6s)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol)

Structure for NP0209028 (3,3'-bis[(1s,6s)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol)

3D Structure for NP0209028 (3,3'-bis[(1s,6s)-6-isopropyl-3-methylcyclohex-2-en-1-yl]-5,5'-bis(prop-2-en-1-yl)-[1,1'-biphenyl]-2,2'-diol)