NP-MRD: Showing NP-Card for (1s,2s,3r,4s)-3-{2-[(1r,3r,4s)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol (NP0252316)

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Record Information

Version

2.0

Created at

2022-09-07 15:47:05 UTC

Updated at

2022-09-07 15:47:05 UTC

NP-MRD ID

NP0252316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3r,4s)-3-{2-[(1r,3r,4s)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

Description

(1S,2S,3R,4S)-3-{2-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,2s,3r,4s)-3-{2-[(1r,3r,4s)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol is found in Laurencia dendroidea. Based on a literature review very few articles have been published on (1S,2S,3R,4S)-3-{2-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.3481    2.7352   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8693    2.1893    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    3.0312    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    0.8017    0.6402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9318    0.1652    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -1.2439    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -1.8892   -0.3419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2961   -1.5376   -1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -3.2734   -0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -1.3813    0.2115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6444   -2.1530   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    0.0784   -0.2482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2415    0.5173    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108   -0.0658   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439   -0.6799   -1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    0.0661   -0.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2004   -0.4722   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -0.4564   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    0.1502    0.4813 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3176    1.6048    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488   -0.4913    0.9805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    0.0264    1.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4324   -1.0119    3.0244 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5234   -0.5749    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    3.7505   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660    2.2178   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760    2.3939    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419    3.7395    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    3.6036    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    0.9559    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7626    0.7791    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1853    0.2642    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -1.8998    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725   -1.3793   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.8943   -2.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571   -2.0882   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -0.4649   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -3.5506    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -1.3219    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -3.0575   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    0.2461   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    1.6178    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699    0.2525    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -0.8197   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -1.0762   -2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    1.1563   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -1.5703   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   -0.0235   -2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -1.4667   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    0.1500   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379    1.6550   -0.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    2.3048    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    1.8405    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190   -1.4612    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    1.0367    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -0.3600    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -1.6650    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  3
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  1
 19 22  1  0
 22 23  1  0
 22 24  1  0
 12  4  1  0
 24 16  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  1 25  1  0
  1 26  1  0
  4 30  1  1
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  1
 11 40  1  0
 12 41  1  6
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  1
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  1
 24 56  1  0
 24 57  1  0
M  END


  Mrv1652309072217472D          

 24 25  0  0  1  0            999 V2000
    0.7145   -5.3625    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   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  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
    0.7145   -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  2  0  0  0  0  0  0  0  0  0
    0.8986   -1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5282   -4.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -5.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 Br  0  0  0  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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  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  1  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H]1CC[C@](C)(O)[C@@H](O)[C@@H]1CC(=C)[C@@H]1CC[C@](C)(O)[C@H](Br)C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H33BrO3/c1-12(2)15-7-9-20(5,24)18(22)16(15)10-13(3)14-6-8-19(4,23)17(21)11-14/h14-18,22-24H,1,3,6-11H2,2,4-5H3/t14-,15-,16-,17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
MKFNGLHIEAHRCD-PHJNVHRLSA-N

> <FORMULA>
C20H33BrO3

> <MOLECULAR_WEIGHT>
401.385

> <EXACT_MASS>
400.161308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.24843197109507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,4S)-3-{2-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

> <JCHEM_LOGP>
3.311420519333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.138495694644881

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.46250810712705

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2118687255504437

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
101.60469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S)-3-{2-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.677  -3.440   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.657  -3.440   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.186  -8.973   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.196 -10.687   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0       9.336 -11.550   0.000  0.00  0.00          Br+0
HETATM   24  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₃BrO₃

Average Mass

401.3850 Da

Monoisotopic Mass

400.16131 Da

IUPAC Name

(1S,2S,3R,4S)-3-{2-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

Traditional Name

(1S,2S,3R,4S)-3-{2-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H]1CC[C@](C)(O)[C@@H](O)[C@@H]1CC(=C)[C@@H]1CC[C@](C)(O)[C@H](Br)C1

InChI Identifier

InChI=1S/C20H33BrO3/c1-12(2)15-7-9-20(5,24)18(22)16(15)10-13(3)14-6-8-19(4,23)17(21)11-14/h14-18,22-24H,1,3,6-11H2,2,4-5H3/t14-,15-,16-,17-,18+,19+,20+/m1/s1

InChI Key

MKFNGLHIEAHRCD-PHJNVHRLSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Cyclohexyl halide
Cyclohexanol
Cyclic alcohol
Tertiary alcohol
Bromohydrin
Halohydrin
Secondary alcohol
Organohalogen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Alkyl halide
Organobromide
Organooxygen compound
Alkyl bromide
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	3.31	ChemAxon
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.6 m³·mol⁻¹	ChemAxon
Polarizability	41.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9124635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10949410

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3r,4s)-3-{2-[(1r,3r,4s)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol (NP0252316)

MOL for NP0252316 ((1s,2s,3r,4s)-3-{2-[(1r,3r,4s)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol)

3D MOL for NP0252316 ((1s,2s,3r,4s)-3-{2-[(1r,3r,4s)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol)

3D SDF for NP0252316 ((1s,2s,3r,4s)-3-{2-[(1r,3r,4s)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol)

3D-SDF for NP0252316 ((1s,2s,3r,4s)-3-{2-[(1r,3r,4s)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol)

PDB for NP0252316 ((1s,2s,3r,4s)-3-{2-[(1r,3r,4s)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol)

3D PDB for NP0252316 ((1s,2s,3r,4s)-3-{2-[(1r,3r,4s)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol)

SMILES for NP0252316 ((1s,2s,3r,4s)-3-{2-[(1r,3r,4s)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol)

INCHI for NP0252316 ((1s,2s,3r,4s)-3-{2-[(1r,3r,4s)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol)

Structure for NP0252316 ((1s,2s,3r,4s)-3-{2-[(1r,3r,4s)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol)

3D Structure for NP0252316 ((1s,2s,3r,4s)-3-{2-[(1r,3r,4s)-3-bromo-4-hydroxy-4-methylcyclohexyl]prop-2-en-1-yl}-1-methyl-4-(prop-1-en-2-yl)cyclohexane-1,2-diol)