NP-MRD: Showing NP-Card for 5,5'-bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol (NP0201751)

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Record Information

Version

2.0

Created at

2022-09-04 20:51:13 UTC

Updated at

2022-09-04 20:51:13 UTC

NP-MRD ID

NP0201751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,5'-bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol

Description

5,5'-Bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]Heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol 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. 5,5'-bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol is found in Magnolia officinalis. 5,5'-Bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]Heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251506512D          

 30 33  0  0  0  0            999 V2000
    0.2085    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063    2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -3.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -3.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -4.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -3.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -1.5207    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 64 67  0  0  0  0  0  0  0  0999 V2000
    5.7234   -2.7112    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -2.7584   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -3.0786   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -1.9588   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -1.8180   -2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -0.7665   -2.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    0.2118   -2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9644    1.2873   -2.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1868    1.1009    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    2.0866    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    3.0562    1.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    4.1143    1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    5.3242    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111    5.8647    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    3.0752    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    2.1175    1.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    1.0978    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    0.2438    0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -0.7641   -0.2708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7388   -1.9084    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   -2.3663    0.6866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3594   -2.9792   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509   -1.7828   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -0.5874   -0.6973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4129    0.6886   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -1.0086    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163   -1.1575    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -0.1486    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -0.9686   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1289   -2.9017    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849   -2.4792    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818   -2.5740   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -3.3653    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -4.0122   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -2.5733   -2.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -0.6406   -3.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035    1.3556   -3.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    2.0866    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    4.3695    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857    3.7820    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    5.7758    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    5.4596    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    6.7429   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    3.8289    2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    2.1156    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -1.2564   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -2.7370    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -1.5412    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -2.9243    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -3.5584   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -3.6283   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049   -1.6347   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -1.8906   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    0.4776   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    1.3327   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    1.2386   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6272   -2.1411   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872   -0.3889   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9262   -1.0204    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    0.0875    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000   -0.6974    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    0.7887    1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831   -1.0804    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
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  9 30  2  0
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  4  3  1  0
  3  2  1  0
  2  1  2  3
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
 25 27  1  0
 10 18  1  0
  7  9  1  0
 21 22  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
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 29 62  1  0
 29 63  1  0
 22 50  1  1
 23 51  1  0
 23 52  1  0
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 20 47  1  6
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 15 43  1  0
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 11 39  1  0
 30 64  1  0
  3 34  1  0
  3 35  1  0
  2 33  1  0
  1 31  1  0
  1 32  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
M  END


  Mrv1533004251506512D          

 30 33  0  0  0  0            999 V2000
    0.2085    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063    2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -3.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919   -3.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -4.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629   -3.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -1.5207    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C2CCC1(C)C(C2)OC1=CC=C(CC=C)C=C1C1=CC(CC=C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O2/c1-6-8-19-10-12-24(29)22(16-19)23-17-20(9-7-2)11-13-25(23)30-26-18-21-14-15-28(26,5)27(21,3)4/h6-7,10-13,16-17,21,26,29H,1-2,8-9,14-15,18H2,3-5H3

> <INCHI_KEY>
WDJOGJXRIXJSCD-UHFFFAOYSA-N

> <FORMULA>
C28H34O2

> <MOLECULAR_WEIGHT>
402.578

> <EXACT_MASS>
402.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.116845721076665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(prop-2-en-1-yl)-2-[5-(prop-2-en-1-yl)-2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)phenyl]phenol

> <ALOGPS_LOGP>
8.96

> <JCHEM_LOGP>
7.864411009666668

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.983239658857173

> <JCHEM_PKA_STRONGEST_BASIC>
-4.88351315387899

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
125.2659

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(prop-2-en-1-yl)-2-[5-(prop-2-en-1-yl)-2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)phenyl]phenol

> <JCHEM_VEBER_RULE>
1

$$$$

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       0.389   0.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.864   0.241   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.389  -0.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.249   1.781   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.916   1.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.916  -0.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.249  -1.299   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.249  -2.839   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.583  -0.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.583   1.011   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.917  -1.299   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.250  -0.529   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.250   1.011   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.584   1.781   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.918   1.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.251   1.781   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.251   3.321   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.585   4.091   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.918  -0.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.584  -1.299   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.584  -2.839   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.918  -3.609   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.918  -5.149   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.251  -5.919   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.251  -7.459   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.585  -8.229   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.584  -5.919   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.250  -5.149   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.250  -3.609   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.917  -2.839   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   15   20                                                       
CONECT   20   19   12   21                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   21   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₂

Average Mass

402.5780 Da

Monoisotopic Mass

402.25588 Da

IUPAC Name

4-(prop-2-en-1-yl)-2-[5-(prop-2-en-1-yl)-2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)phenyl]phenol

Traditional Name

4-(prop-2-en-1-yl)-2-[5-(prop-2-en-1-yl)-2-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)phenyl]phenol

CAS Registry Number

Not Available

SMILES

CC1(C)C2CCC1(C)C(C2)OC1=CC=C(CC=C)C=C1C1=CC(CC=C)=CC=C1O

InChI Identifier

InChI=1S/C28H34O2/c1-6-8-19-10-12-24(29)22(16-19)23-17-20(9-7-2)11-13-25(23)30-26-18-21-14-15-28(26,5)27(21,3)4/h6-7,10-13,16-17,21,26,29H,1-2,8-9,14-15,18H2,3-5H3

InChI Key

WDJOGJXRIXJSCD-UHFFFAOYSA-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
Aromatic monoterpenoid
Norbornane monoterpenoid
Bornane monoterpenoid
Monoterpenoid
Bicyclic monoterpenoid
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	8.96	ALOGPS
logP	7.86	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	8.98	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	125.27 m³·mol⁻¹	ChemAxon
Polarizability	47.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

13337240

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,5'-bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol (NP0201751)

MOL for NP0201751 (5,5'-bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol)

3D MOL for NP0201751 (5,5'-bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol)

3D SDF for NP0201751 (5,5'-bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol)

3D-SDF for NP0201751 (5,5'-bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol)

PDB for NP0201751 (5,5'-bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol)

3D PDB for NP0201751 (5,5'-bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol)

SMILES for NP0201751 (5,5'-bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol)

INCHI for NP0201751 (5,5'-bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol)

Structure for NP0201751 (5,5'-bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol)

3D Structure for NP0201751 (5,5'-bis(prop-2-en-1-yl)-2'-({1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-[1,1'-biphenyl]-2-ol)