NP-MRD: Showing NP-Card for 4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol (NP0327225)

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Record Information

Version

2.0

Created at

2022-09-12 09:35:59 UTC

Updated at

2022-09-12 09:35:59 UTC

NP-MRD ID

NP0327225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol

Description

4-Bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol is found in Laurencia dendroidea. 4-Bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511092D          

 25 26  0  0  0  0            999 V2000
   -1.1586   -0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -1.3402    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -2.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145   -0.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -1.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626    0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804    1.3045    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -2.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0704   -1.4337    0.0000 Cl  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
  4  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
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
   -4.6461   -1.3314   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -0.4172   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5722   -0.7734   -2.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736    1.0104   -0.8099 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8517    1.2023   -1.3608 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    1.6322    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    1.2338    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -0.2516    1.1566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4688   -0.9108    1.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395   -0.7399   -0.2780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2076    0.0185   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -0.1162   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -0.0457    0.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9581   -1.1458    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.2582   -0.4887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    0.1745    0.0584 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1435    1.4108   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -0.9276   -0.1110 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8239   -0.5505    0.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -1.3880   -1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -0.1422   -2.6960 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.4580    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941    1.2879    1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453    1.2349    0.9591 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9588    2.7996   -0.1274 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3183   -0.7719    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777   -2.2843    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3725   -1.6310   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825   -1.1601   -2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -1.6054   -2.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    0.1016   -2.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163    1.5990   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636    1.3015    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825    2.7314    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636    1.4578    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    1.8606    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320   -0.4812    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -1.7498    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -1.8121   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -0.1671   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    1.1015   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.1541   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    0.5231   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -0.8113    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -1.8485    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -1.8183    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    1.2805   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377    1.6469   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014    2.3095    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907   -1.8320    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -1.2092    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298   -2.2131   -1.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -1.9074   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -0.4742    2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980    1.0535    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    2.3753    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    1.0148    2.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450    1.1093    1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 16 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10  2  1  0
 24 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  6
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  1
  9 38  1  0
 10 39  1  1
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  1
 18 50  1  1
 19 51  1  0
 20 52  1  0
 20 53  1  0
M  END


  Mrv1533004241511092D          

 25 26  0  0  0  0            999 V2000
   -1.1586   -0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192   -0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -1.3402    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -2.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1145   -0.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -1.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626    0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0804    1.3045    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -2.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0704   -1.4337    0.0000 Cl  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
  4  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
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C(Br)CCC(O)C1CCC1(C)OC(C)(CCC1Br)C(O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C19H33Br2ClO3/c1-17(2)12(13(23)5-6-14(17)20)7-9-18(3)15(21)8-10-19(4,25-18)16(24)11-22/h12-16,23-24H,5-11H2,1-4H3

> <INCHI_KEY>
CXSYXYOPYBYQCA-UHFFFAOYSA-N

> <FORMULA>
C19H33Br2ClO3

> <MOLECULAR_WEIGHT>
504.73

> <EXACT_MASS>
502.048499

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.89523975770365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.6679857963333315

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.938998090995248

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.212391723230432

> <JCHEM_PKA_STRONGEST_BASIC>
-2.829151970823796

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
109.66329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol

> <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      -2.163  -1.322   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.153  -2.502   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.142  -1.322   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.819  -3.272   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0      -0.485  -2.502   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0      -1.819  -4.812   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.153  -5.582   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.486  -4.812   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.820  -5.582   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.486  -3.272   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.820  -2.502   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.820  -0.962   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.154  -0.192   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.164   0.988   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.680  -1.639   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -9.197  -1.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.670  -3.353   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.187  -0.727   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.660   0.721   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.144   0.988   0.000  0.00  0.00           C+0
HETATM   21 Br   UNK     0      -7.617   2.435   0.000  0.00  0.00          Br+0
HETATM   22  C   UNK     0     -10.531  -2.676   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -10.531  -4.216   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -11.864  -1.906   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0     -13.198  -2.676   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   20                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₃Br₂ClO₃

Average Mass

504.7300 Da

Monoisotopic Mass

502.04850 Da

IUPAC Name

4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol

Traditional Name

4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol

CAS Registry Number

Not Available

SMILES

CC1(C)C(Br)CCC(O)C1CCC1(C)OC(C)(CCC1Br)C(O)CCl

InChI Identifier

InChI=1S/C19H33Br2ClO3/c1-17(2)12(13(23)5-6-14(17)20)7-9-18(3)15(21)8-10-19(4,25-18)16(24)11-22/h12-16,23-24H,5-11H2,1-4H3

InChI Key

CXSYXYOPYBYQCA-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
Laurencia dendroidea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Cyclohexyl halide
Cyclohexanol
Oxane
Cyclic alcohol
Chlorohydrin
Halohydrin
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Organobromide
Organohalogen compound
Alkyl bromide
Hydrocarbon derivative
Alkyl halide
Alkyl chloride
Organochloride
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	4.93	ALOGPS
logP	4.67	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.66 m³·mol⁻¹	ChemAxon
Polarizability	45.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

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 4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol (NP0327225)

MOL for NP0327225 (4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol)

3D MOL for NP0327225 (4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol)

3D SDF for NP0327225 (4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol)

3D-SDF for NP0327225 (4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol)

PDB for NP0327225 (4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol)

3D PDB for NP0327225 (4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol)

SMILES for NP0327225 (4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol)

INCHI for NP0327225 (4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol)

Structure for NP0327225 (4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol)

3D Structure for NP0327225 (4-bromo-2-{2-[3-bromo-6-(2-chloro-1-hydroxyethyl)-2,6-dimethyloxan-2-yl]ethyl}-3,3-dimethylcyclohexan-1-ol)