NP-MRD: Showing NP-Card for 1,4,7-Tribromo-3,6-dichloro-3,7-dimethyl-2-octanol (NP0057341)

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Record Information

Version

2.0

Created at

2022-04-28 02:48:22 UTC

Updated at

2022-04-28 02:48:22 UTC

NP-MRD ID

NP0057341

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4,7-Tribromo-3,6-dichloro-3,7-dimethyl-2-octanol

Description

(2R,3S,4R,6R)-1,4,7-tribromo-3,6-dichloro-3,7-dimethyloctan-2-ol belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups. 1,4,7-Tribromo-3,6-dichloro-3,7-dimethyl-2-octanol is found in Plocamium cartilagineum. Based on a literature review very few articles have been published on (2R,3S,4R,6R)-1,4,7-tribromo-3,6-dichloro-3,7-dimethyloctan-2-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.3660    1.4709   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919    0.3745    0.4428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9991    0.1408    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884    0.8717    2.1566 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -0.9481   -0.0527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1354   -2.1459    1.2053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -0.8458   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -0.3443    0.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8268   -1.3605    1.8083 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -0.3161   -0.5731 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0480   -1.7355   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    0.7573   -1.9615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    0.1171    0.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0756    0.1115   -0.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882    1.5504    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319    2.0232    1.8183 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    2.0322   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    2.1711   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    1.0046   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1932   -0.7874    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    1.0190    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3940   -0.0060   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -1.2442   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -0.1779   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -1.8459   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918    0.7224    0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5669   -2.4887   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   -1.9798   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -1.9164   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507   -0.5349    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    0.4129   -1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    1.6618    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    2.2361   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  1
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  6
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  5 23  1  6
  7 24  1  0
  7 25  1  0
  8 26  1  1
 11 27  1  0
 11 28  1  0
 11 29  1  0
 13 30  1  1
 14 31  1  0
 15 32  1  0
 15 33  1  0
M  END


  Mrv1652304282204482D          

 16 15  0  0  1  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500    2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.2868    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.7309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  3  9  1  1  0  0  0
  2 10  1  1  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0057341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(Br)[C@H](Cl)C[C@@H](Br)[C@@](C)(Cl)[C@@H](O)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C10H17Br3Cl2O/c1-9(2,13)7(14)4-6(12)10(3,15)8(16)5-11/h6-8,16H,4-5H2,1-3H3/t6-,7-,8+,10-/m1/s1

> <INCHI_KEY>
KQVXETPFCBHLRH-BDNRQGISSA-N

> <FORMULA>
C10H17Br3Cl2O

> <MOLECULAR_WEIGHT>
463.86

> <EXACT_MASS>
459.82066

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
33.017566539134435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4R,6R)-1,4,7-tribromo-3,6-dichloro-3,7-dimethyloctan-2-ol

> <ALOGPS_LOGP>
5.11

> <JCHEM_LOGP>
4.637114319666667

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.30648325320394

> <JCHEM_PKA_STRONGEST_BASIC>
-3.539544225048597

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
81.1697

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,6R)-1,4,7-tribromo-3,6-dichloro-3,7-dimethyloctan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   6.668   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0       3.080   8.002   0.000  0.00  0.00          Br+0
HETATM    7  O   UNK     0       4.620   5.335   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.976   4.771   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       3.644   3.231   0.000  0.00  0.00          Cl+0
HETATM   10 Br   UNK     0      -0.000   2.667   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   14 Br   UNK     0       0.976  -2.104   0.000  0.00  0.00          Br+0
HETATM   15  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2   11                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4    8    9                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    3                                                            
CONECT    9    3                                                            
CONECT   10    2                                                            
CONECT   11    1   12   16                                                  
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   11                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₀H₁₇Br₃Cl₂O

Average Mass

463.8600 Da

Monoisotopic Mass

459.82066 Da

IUPAC Name

(2R,3S,4R,6R)-1,4,7-tribromo-3,6-dichloro-3,7-dimethyloctan-2-ol

Traditional Name

(2R,3S,4R,6R)-1,4,7-tribromo-3,6-dichloro-3,7-dimethyloctan-2-ol

CAS Registry Number

Not Available

SMILES

CC(C)(Br)[C@H](Cl)C[C@@H](Br)[C@@](C)(Cl)[C@@H](O)CBr

InChI Identifier

InChI=1S/C10H17Br3Cl2O/c1-9(2,13)7(14)4-6(12)10(3,15)8(16)5-11/h6-8,16H,4-5H2,1-3H3/t6-,7-,8+,10-/m1/s1

InChI Key

KQVXETPFCBHLRH-BDNRQGISSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Plocamium cartilagineum	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Halohydrins

Sub Class

Chlorohydrins

Direct Parent

Chlorohydrins

Alternative Parents

Substituents

Secondary alcohol
Chlorohydrin
Bromohydrin
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organobromide
Alkyl halide
Alkyl chloride
Alkyl bromide
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	5.11	ALOGPS
logP	4.64	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.17 m³·mol⁻¹	ChemAxon
Polarizability	33.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

163086500

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1,4,7-Tribromo-3,6-dichloro-3,7-dimethyl-2-octanol (NP0057341)

MOL for NP0057341 (1,4,7-Tribromo-3,6-dichloro-3,7-dimethyl-2-octanol)

3D MOL for NP0057341 (1,4,7-Tribromo-3,6-dichloro-3,7-dimethyl-2-octanol)

3D SDF for NP0057341 (1,4,7-Tribromo-3,6-dichloro-3,7-dimethyl-2-octanol)

3D-SDF for NP0057341 (1,4,7-Tribromo-3,6-dichloro-3,7-dimethyl-2-octanol)

PDB for NP0057341 (1,4,7-Tribromo-3,6-dichloro-3,7-dimethyl-2-octanol)

3D PDB for NP0057341 (1,4,7-Tribromo-3,6-dichloro-3,7-dimethyl-2-octanol)

SMILES for NP0057341 (1,4,7-Tribromo-3,6-dichloro-3,7-dimethyl-2-octanol)

INCHI for NP0057341 (1,4,7-Tribromo-3,6-dichloro-3,7-dimethyl-2-octanol)

Structure for NP0057341 (1,4,7-Tribromo-3,6-dichloro-3,7-dimethyl-2-octanol)

3D Structure for NP0057341 (1,4,7-Tribromo-3,6-dichloro-3,7-dimethyl-2-octanol)