NP-MRD: Showing NP-Card for 5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate (NP0173638)

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Record Information

Version

2.0

Created at

2022-09-03 10:48:22 UTC

Updated at

2022-09-03 10:48:22 UTC

NP-MRD ID

NP0173638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate

Description

72926-49-9 Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate is found in Aplysia dactylomela. Based on a literature review very few articles have been published on 72926-49-9.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212482D          

 25 26  0  0  0  0            999 V2000
   -3.4386   -0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -1.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -0.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -3.0035    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -2.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -0.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    0.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -0.5069    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.5464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    1.5248    0.0000 O   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
  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
   -1.8730    4.0985   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772    2.6522   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653    2.2843   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    1.6565    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.2932    0.1888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9882   -0.4259    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -1.8615    0.3734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4157   -3.0110    1.8913 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   -2.3167   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381   -3.7983    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -2.3813   -1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -1.7207    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -0.4431    0.5607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3435   -0.6003    2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    0.1714   -0.0752 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4888    0.1507   -1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    1.5252    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    1.6727    0.9039 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9595    3.5508    0.8441 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    0.8819    0.2694 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3288    1.7880   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    0.1901    1.4311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -0.2387   -0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -0.8404    0.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5555   -2.0492   -0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190    4.6455   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    4.6070   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    4.2737    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    0.1688   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903   -0.3508    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    0.1133    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -2.0277   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468   -4.1310   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480   -4.3965   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -3.8570    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -1.7160   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -2.0922   -2.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -3.3911   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -1.3948    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    0.3034    2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -0.8882    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    1.0199   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    2.2236   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.9589    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    1.4141    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    2.2022   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    2.6346   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    1.1672   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -1.0298   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    0.1037   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372   -0.8735    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5606   -1.9155   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  1
 20 23  1  0
 23 24  1  0
 24 25  1  0
 13  5  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  6
  6 30  1  0
  6 31  1  0
  7 32  1  6
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  1
 21 46  1  0
 21 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  1
 25 52  1  0
M  END


  Mrv1652309032212482D          

 25 26  0  0  0  0            999 V2000
   -3.4386   -0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -1.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -0.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952   -1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -3.0035    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -2.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -0.9410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    0.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -0.5069    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.5464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    1.5248    0.0000 O   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
  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC(Br)C(C)(C)OC1(C)C1(O)CC(Br)C(C)(Cl)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H27Br2ClO5/c1-9(21)24-13-6-10(18)14(2,3)25-16(13,5)17(23)7-11(19)15(4,20)8-12(17)22/h10-13,22-23H,6-8H2,1-5H3

> <INCHI_KEY>
WYLMPPJIVJAKPN-UHFFFAOYSA-N

> <FORMULA>
C17H27Br2ClO5

> <MOLECULAR_WEIGHT>
506.66

> <EXACT_MASS>
503.991378

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.92919849439984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.2971014303333326

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.663257390654152

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.652879269965442

> <JCHEM_PKA_STRONGEST_BASIC>
-3.302671282051059

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
101.61039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.419  -0.987   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.085  -1.757   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.085  -3.297   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.751  -0.987   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.418  -1.757   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.418  -3.297   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.084  -4.067   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0      -1.084  -5.607   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0       0.250  -3.297   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.776  -4.744   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.766  -3.029   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.250  -1.757   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.084  -0.987   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.361   0.373   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.807   0.373   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.561   1.278   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.021  -0.575   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.448   0.002   0.000  0.00  0.00           C+0
HETATM   19 Br   UNK     0      -5.662  -0.946   0.000  0.00  0.00          Br+0
HETATM   20  C   UNK     0      -4.663   1.527   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.127   1.051   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -5.386   2.887   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0      -3.449   2.475   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.021   1.898   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.808   2.846   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   17   24                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   15   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

C₁₇H₂₇Br₂ClO₅

Average Mass

506.6600 Da

Monoisotopic Mass

503.99138 Da

IUPAC Name

5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate

Traditional Name

5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(Br)C(C)(C)OC1(C)C1(O)CC(Br)C(C)(Cl)CC1O

InChI Identifier

InChI=1S/C17H27Br2ClO5/c1-9(21)24-13-6-10(18)14(2,3)25-16(13,5)17(23)7-11(19)15(4,20)8-12(17)22/h10-13,22-23H,6-8H2,1-5H3

InChI Key

WYLMPPJIVJAKPN-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
Aplysia dactylomela	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
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Alkyl bromide
Hydrocarbon derivative
Organic oxide
Alkyl chloride
Alkyl halide
Carbonyl group
Organohalogen compound
Organobromide
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	3.81	ALOGPS
logP	2.3	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.65	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.61 m³·mol⁻¹	ChemAxon
Polarizability	42.93 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

383844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

434039

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate (NP0173638)

MOL for NP0173638 (5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate)

3D MOL for NP0173638 (5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate)

3D SDF for NP0173638 (5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate)

3D-SDF for NP0173638 (5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate)

PDB for NP0173638 (5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate)

3D PDB for NP0173638 (5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate)

SMILES for NP0173638 (5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate)

INCHI for NP0173638 (5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate)

Structure for NP0173638 (5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate)

3D Structure for NP0173638 (5-bromo-2-(5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl)-2,6,6-trimethyloxan-3-yl acetate)